# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_rei749m
_database_code_depnum_ccdc_archive 'CCDC 1569030'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.75 H17.25 B0.50 Li0.25 N0.50 O2.75'
_chemical_formula_iupac          ?
_chemical_formula_weight         204.64

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8344(4)
_cell_length_b                   12.2694(4)
_cell_length_c                   15.7797(5)
_cell_angle_alpha                92.1118(10)
_cell_angle_beta                 103.9532(11)
_cell_angle_gamma                93.1230(10)
_cell_volume                     2217.36(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.4668
_cell_measurement_theta_max      26.3556
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.142
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            44237
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             9013
_reflns_number_gt                6282
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1598
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         9013
_refine_ls_number_parameters     583
_refine_ls_number_restraints     226
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+2.0965P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.4985(2) 0.8549(2) 0.18978(17) 0.0202(5) Uani d . . . 1.0 . .
B B2 0.5457(2) 0.6205(2) 0.26277(16) 0.0158(5) Uani d . . . 1.0 . .
C C1 0.5786(2) 0.96609(18) 0.18520(15) 0.0200(5) Uani d . . . 1.0 . .
H H1A 0.6604 0.9551 0.2127 0.03 Uiso calc U . R 1.0 . .
H H1B 0.5525 1.0268 0.2162 0.03 Uiso calc U . R 1.0 . .
H H1C 0.5709 0.9831 0.124 0.03 Uiso calc U . R 1.0 . .
C C2 0.3584(2) 0.86817(18) 0.14755(15) 0.0226(5) Uani d . . . 1.0 . .
C C3 0.3101(2) 0.9580(2) 0.10444(17) 0.0290(6) Uani d . . . 1.0 . .
H H3 0.3607 1.0168 0.0952 0.035 Uiso calc U . R 1.0 . .
C C4 0.1904(2) 0.9643(2) 0.07450(19) 0.0368(6) Uani d . . . 1.0 . .
H H4 0.161 1.027 0.0453 0.044 Uiso calc U . R 1.0 . .
C C5 0.1143(3) 0.8820(3) 0.0863(2) 0.0413(7) Uani d . . . 1.0 . .
H H5 0.0325 0.8873 0.0665 0.05 Uiso calc U . R 1.0 . .
C C6 0.1590(2) 0.7905(2) 0.1279(2) 0.0394(7) Uani d . . . 1.0 . .
H H6 0.1076 0.7319 0.1363 0.047 Uiso calc U . R 1.0 . .
C C7 0.2783(2) 0.7845(2) 0.15705(18) 0.0307(6) Uani d . . . 1.0 . .
H H7 0.307 0.7207 0.1848 0.037 Uiso calc U . R 1.0 . .
C C8 0.53022(18) 0.72028(17) 0.31564(14) 0.0155(4) Uani d . . . 1.0 . .
C C9 0.4813(2) 0.81692(18) 0.42594(15) 0.0229(5) Uani d . . . 1.0 . .
H H9A 0.5196 0.8416 0.4871 0.027 Uiso calc U . R 1.0 . .
H H9B 0.396 0.8075 0.4197 0.027 Uiso calc U . R 1.0 . .
C C10 0.5098(2) 0.89867(17) 0.36211(14) 0.0194(5) Uani d . . . 1.0 . .
C C11 0.6275(2) 0.9607(2) 0.40146(15) 0.0255(5) Uani d . . . 1.0 . .
H H11A 0.6877 0.9084 0.4184 0.038 Uiso calc U . R 1.0 . .
H H11B 0.6225 1.0052 0.4532 0.038 Uiso calc U . R 1.0 . .
H H11C 0.6479 1.0083 0.3581 0.038 Uiso calc U . R 1.0 . .
C C12 0.4127(2) 0.97656(18) 0.33878(16) 0.0239(5) Uani d . . . 1.0 . .
H H12A 0.43 1.0271 0.2963 0.036 Uiso calc U . R 1.0 . .
H H12B 0.4069 1.0181 0.3917 0.036 Uiso calc U . R 1.0 . .
H H12C 0.3385 0.9347 0.3134 0.036 Uiso calc U . R 1.0 . .
C C13 0.55245(18) 0.65403(17) 0.17366(14) 0.0153(4) Uani d . . . 1.0 . .
C C14 0.5522(2) 0.63406(18) 0.03029(14) 0.0212(5) Uani d . . . 1.0 . .
H H14A 0.4717 0.6145 -0.0045 0.025 Uiso calc U . R 1.0 . .
H H14B 0.6078 0.6127 -0.0043 0.025 Uiso calc U . R 1.0 . .
C C15 0.5689(2) 0.75586(18) 0.05571(14) 0.0191(5) Uani d . . . 1.0 . .
C C16 0.6956(2) 0.7976(2) 0.06441(17) 0.0282(6) Uani d . . . 1.0 . .
H H16A 0.706 0.8746 0.0851 0.042 Uiso calc U . R 1.0 . .
H H16B 0.7143 0.7902 0.0074 0.042 Uiso calc U . R 1.0 . .
H H16C 0.7476 0.7545 0.1064 0.042 Uiso calc U . R 1.0 . .
C C17 0.4859(2) 0.8184(2) -0.01153(16) 0.0281(6) Uani d . . . 1.0 . .
H H17A 0.4051 0.7939 -0.0132 0.042 Uiso calc U . R 1.0 . .
H H17B 0.5008 0.8049 -0.0693 0.042 Uiso calc U . R 1.0 . .
H H17C 0.4982 0.8968 0.0047 0.042 Uiso calc U . R 1.0 . .
C C18 0.54553(17) 0.50065(17) 0.29298(14) 0.0141(4) Uani d . . . 1.0 . .
C C19 0.53630(18) 0.40772(17) 0.23479(14) 0.0164(4) Uani d . . . 1.0 . .
H H19 0.5325 0.4187 0.1749 0.02 Uiso calc U . R 1.0 . .
C C20 0.53253(18) 0.30143(17) 0.26177(15) 0.0171(4) Uani d . . . 1.0 . .
H H20 0.5264 0.242 0.2203 0.02 Uiso calc U . R 1.0 . .
C C21 0.53754(19) 0.28075(18) 0.34841(15) 0.0187(5) Uani d . . . 1.0 . .
H H21 0.5354 0.208 0.3668 0.022 Uiso calc U . R 1.0 . .
C C22 0.54583(19) 0.36932(18) 0.40755(15) 0.0179(5) Uani d . . . 1.0 . .
H H22 0.5489 0.357 0.4671 0.022 Uiso calc U . R 1.0 . .
C C23 0.54971(18) 0.47521(17) 0.38080(14) 0.0162(4) Uani d . . . 1.0 . .
H H23 0.5554 0.5337 0.4231 0.019 Uiso calc U . R 1.0 . .
C C24 0.2328(2) 0.4780(2) 0.1822(2) 0.0380(7) Uani d . . . 1.0 . .
H H24A 0.3022 0.4511 0.2225 0.046 Uiso calc U . R 1.0 . .
H H24B 0.2589 0.5377 0.1494 0.046 Uiso calc U . R 1.0 . .
C C25 0.1689(3) 0.3872(2) 0.12044(19) 0.0368(7) Uani d . . . 1.0 . .
H H25A 0.1018 0.416 0.079 0.044 Uiso calc U . R 1.0 . .
H H25B 0.2216 0.3581 0.0862 0.044 Uiso calc U . R 1.0 . .
C C26 0.2142(2) 0.2295(2) 0.2025(2) 0.0389(7) Uani d . . . 1.0 . .
H H26A 0.2845 0.2715 0.2381 0.047 Uiso calc U . R 1.0 . .
H H26B 0.2368 0.1861 0.1558 0.047 Uiso calc U . R 1.0 . .
C C27 0.1621(3) 0.1560(2) 0.2585(2) 0.0436(7) Uani d . . . 1.0 . .
H H27A 0.092 0.1145 0.2221 0.052 Uiso calc U . R 1.0 . .
H H27B 0.2191 0.1029 0.2843 0.052 Uiso calc U . R 1.0 . .
C C28 0.2246(3) 0.2475(3) 0.4003(2) 0.0473(8) Uani d . . . 1.0 . .
H H28A 0.2958 0.2686 0.3807 0.057 Uiso calc U . R 1.0 . .
H H28B 0.241 0.1853 0.4386 0.057 Uiso calc U . R 1.0 . .
C C29 0.1894(3) 0.3420(3) 0.44848(19) 0.0444(8) Uani d . . . 1.0 . .
H H29A 0.1231 0.3177 0.4727 0.053 Uiso calc U . R 1.0 . .
H H29B 0.2553 0.368 0.498 0.053 Uiso calc U . R 1.0 . .
C C30 0.2531(2) 0.4971(3) 0.3810(2) 0.0454(8) Uani d . . . 1.0 . .
H H30A 0.311 0.4509 0.3642 0.054 Uiso calc U . R 1.0 . .
H H30B 0.2913 0.5389 0.4362 0.054 Uiso calc U . R 1.0 . .
C C31 0.2099(3) 0.5732(2) 0.31109(19) 0.0397(7) Uani d . . . 1.0 . .
H H31A 0.1542 0.6206 0.3296 0.048 Uiso calc U . R 1.0 . .
H H31B 0.2763 0.6207 0.3028 0.048 Uiso calc U . R 1.0 . .
C C32 -0.1871(3) 0.3443(3) 0.0903(2) 0.0530(9) Uani d . . . 1.0 . .
H H32A -0.2135 0.3475 0.026 0.064 Uiso calc U . R 1.0 . .
H H32B -0.2536 0.3582 0.1162 0.064 Uiso calc U . R 1.0 . .
C C33 -0.1421(3) 0.2346(3) 0.1143(2) 0.0550(10) Uani d . . . 1.0 . .
H H33A -0.2054 0.177 0.0924 0.066 Uiso calc U . R 1.0 . .
H H33B -0.0779 0.2207 0.0859 0.066 Uiso calc U . R 1.0 . .
C C34 -0.1910(3) 0.2073(3) 0.2505(3) 0.0575(10) Uani d . . . 1.0 . .
H H34A -0.227 0.1325 0.2337 0.069 Uiso calc U . R 1.0 . .
H H34B -0.2523 0.2598 0.2345 0.069 Uiso calc U . R 1.0 . .
C C35 -0.1365(3) 0.2181(2) 0.3465(3) 0.0540(10) Uani d . . . 1.0 . .
H H35A -0.1974 0.2044 0.3789 0.065 Uiso calc U . R 1.0 . .
H H35B -0.0785 0.1624 0.362 0.065 Uiso calc U . R 1.0 . .
C C36 -0.1584(2) 0.4053(2) 0.38355(18) 0.0323(6) Uani d . . . 1.0 . .
H H36A -0.1729 0.4028 0.4427 0.039 Uiso calc U . R 1.0 . .
H H36B -0.234 0.3923 0.3398 0.039 Uiso calc U . R 1.0 . .
C C37 -0.1015(2) 0.5142(2) 0.37230(17) 0.0323(6) Uani d . . . 1.0 . .
H H37A -0.1553 0.5721 0.3766 0.039 Uiso calc U . R 1.0 . .
H H37B -0.0301 0.5292 0.4199 0.039 Uiso calc U . R 1.0 . .
C C38 -0.1677(2) 0.5413(2) 0.22033(17) 0.0299(6) Uani d . . . 1.0 . .
H H38A -0.1906 0.6166 0.2289 0.036 Uiso calc U . R 1.0 . .
H H38B -0.2357 0.4896 0.2183 0.036 Uiso calc U . R 1.0 . .
C C39 -0.1284(2) 0.5298(2) 0.13734(18) 0.0352(6) Uani d . . . 1.0 . .
H H39A -0.1929 0.5458 0.0874 0.042 Uiso calc U . R 1.0 . .
H H39B -0.0622 0.5837 0.1395 0.042 Uiso calc U . R 1.0 . .
O O11 0.0778(5) 0.1720(6) 0.5867(4) 0.1066(17) Uani d U P D 0.623(4) A 1
C C40 -0.0448(8) 0.1574(9) 0.5702(6) 0.106(2) Uani d U P D 0.623(4) A 1
H H40A -0.0764 0.1092 0.5171 0.127 Uiso calc U P R 0.623(4) A 1
H H40B -0.0804 0.2285 0.5617 0.127 Uiso calc U P R 0.623(4) A 1
C C41 -0.0708(7) 0.1050(9) 0.6502(6) 0.100(2) Uani d U P D 0.623(4) A 1
H H41A -0.1419 0.1321 0.6641 0.12 Uiso calc U P R 0.623(4) A 1
H H41B -0.079 0.0242 0.6426 0.12 Uiso calc U P R 0.623(4) A 1
C C42 0.0371(8) 0.1437(10) 0.7184(6) 0.106(2) Uani d U P D 0.623(4) A 1
H H42A 0.0263 0.2138 0.7477 0.128 Uiso calc U P R 0.623(4) A 1
H H42B 0.0587 0.0889 0.763 0.128 Uiso calc U P R 0.623(4) A 1
C C43 0.1258(7) 0.1575(8) 0.6678(5) 0.0874(19) Uani d U P D 0.623(4) A 1
H H43A 0.18 0.2213 0.6928 0.105 Uiso calc U P R 0.623(4) A 1
H H43B 0.1716 0.0919 0.6719 0.105 Uiso calc U P R 0.623(4) A 1
O O11A 0.0698(8) 0.0670(9) 0.5886(7) 0.106(2) Uani d U P D 0.377(4) A 2
C C40A -0.0528(10) 0.0494(12) 0.5665(10) 0.099(3) Uani d U P D 0.377(4) A 2
H H40C -0.0758 -0.0182 0.5922 0.119 Uiso calc U P R 0.377(4) A 2
H H40D -0.0823 0.0407 0.5022 0.119 Uiso calc U P R 0.377(4) A 2
C C41A -0.1025(11) 0.1423(13) 0.6000(12) 0.100(3) Uani d U P D 0.377(4) A 2
H H41C -0.1716 0.1197 0.6218 0.12 Uiso calc U P R 0.377(4) A 2
H H41D -0.124 0.1972 0.5555 0.12 Uiso calc U P R 0.377(4) A 2
C C42A 0.0000(12) 0.1845(13) 0.6742(11) 0.102(2) Uani d U P D 0.377(4) A 2
H H42C 0.0268 0.2598 0.6643 0.122 Uiso calc U P R 0.377(4) A 2
H H42D -0.0224 0.1849 0.7307 0.122 Uiso calc U P R 0.377(4) A 2
C C43A 0.0927(14) 0.1087(15) 0.6742(10) 0.109(2) Uani d U P D 0.377(4) A 2
H H43C 0.1708 0.1479 0.6917 0.131 Uiso calc U P R 0.377(4) A 2
H H43D 0.0891 0.0496 0.7147 0.131 Uiso calc U P R 0.377(4) A 2
Li Li1 0.0271(3) 0.3703(3) 0.2672(3) 0.0215(8) Uani d . . . 1.0 . .
N N1 0.51526(17) 0.82210(14) 0.28811(12) 0.0191(4) Uani d . . . 1.0 . .
N N3 0.54057(17) 0.75478(15) 0.14214(12) 0.0183(4) Uani d . . . 1.0 . .
O O1 0.52595(15) 0.71697(12) 0.40230(10) 0.0212(4) Uani d . . . 1.0 . .
O O2 0.57437(14) 0.58172(12) 0.11141(10) 0.0203(3) Uani d . . . 1.0 . .
O O3 0.15372(15) 0.51656(15) 0.23022(12) 0.0340(4) Uani d . . . 1.0 . .
O O4 0.12804(15) 0.30116(15) 0.16564(12) 0.0331(4) Uani d . . . 1.0 . .
O O5 0.13043(16) 0.21764(17) 0.32705(14) 0.0408(5) Uani d . . . 1.0 . .
O O6 0.15618(15) 0.43065(17) 0.39239(13) 0.0371(5) Uani d . . . 1.0 . .
O O7 -0.09322(16) 0.42284(17) 0.12402(13) 0.0421(5) Uani d . . . 1.0 . .
O O8 -0.10067(16) 0.22960(16) 0.20682(16) 0.0455(6) Uani d . . . 1.0 . .
O O9 -0.08052(15) 0.32458(16) 0.37172(13) 0.0372(5) Uani d . . . 1.0 . .
O O10 -0.07166(14) 0.51752(15) 0.28986(11) 0.0286(4) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N3 . 1.581(3) ?
B1 N1 . 1.586(3) ?
B1 C1 . 1.633(3) ?
B1 C2 . 1.650(4) ?
B2 C13 . 1.499(3) ?
B2 C8 . 1.501(3) ?
B2 C18 . 1.562(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.393(3) ?
C2 C7 . 1.396(3) ?
C3 C4 . 1.389(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.364(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.383(4) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 N1 . 1.344(3) ?
C8 O1 . 1.383(3) ?
C9 O1 . 1.433(3) ?
C9 C10 . 1.528(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N1 . 1.488(3) ?
C10 C12 . 1.520(3) ?
C10 C11 . 1.530(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 N3 . 1.351(3) ?
C13 O2 . 1.380(3) ?
C14 O2 . 1.427(3) ?
C14 C15 . 1.523(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.481(3) ?
C15 C17 . 1.523(3) ?
C15 C16 . 1.530(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.420(3) ?
C18 C23 . 1.422(3) ?
C19 C20 . 1.388(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.387(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.390(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.383(3) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 O3 . 1.428(3) ?
C24 C25 . 1.495(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 O4 . 1.422(3) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 O4 . 1.414(3) ?
C26 C27 . 1.495(4) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 O5 . 1.430(4) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 O5 . 1.419(4) ?
C28 C29 . 1.496(5) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 O6 . 1.439(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 O6 . 1.422(3) ?
C30 C31 . 1.485(4) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 O3 . 1.424(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 O7 . 1.416(4) ?
C32 C33 . 1.502(5) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 O8 . 1.429(4) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 O8 . 1.425(4) ?
C34 C35 . 1.493(5) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 O9 . 1.430(4) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 O9 . 1.427(3) ?
C36 C37 . 1.499(4) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 O10 . 1.429(3) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 O10 . 1.428(3) ?
C38 C39 . 1.496(4) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 O7 . 1.421(3) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
O11 C43 . 1.292(9) ?
O11 C40 . 1.411(9) ?
C40 C41 . 1.525(11) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C42 . 1.499(11) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.470(10) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
O11A C43A . 1.385(14) ?
O11A C40A . 1.411(12) ?
C40A C41A . 1.451(14) ?
C40A H40C . 0.99 ?
C40A H40D . 0.99 ?
C41A C42A . 1.520(16) ?
C41A H41C . 0.99 ?
C41A H41D . 0.99 ?
C42A C43A . 1.477(15) ?
C42A H42C . 0.99 ?
C42A H42D . 0.99 ?
C43A H43C . 0.99 ?
C43A H43D . 0.99 ?
Li1 O8 . 2.252(4) ?
Li1 O6 . 2.258(4) ?
Li1 O10 . 2.268(4) ?
Li1 O4 . 2.376(4) ?
Li1 O9 . 2.380(4) ?
Li1 O5 . 2.391(4) ?
Li1 O3 . 2.452(4) ?
Li1 O7 . 2.491(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 B1 N1 . . 104.81(17) ?
N3 B1 C1 . . 110.58(19) ?
N1 B1 C1 . . 110.26(19) ?
N3 B1 C2 . . 109.87(18) ?
N1 B1 C2 . . 108.59(19) ?
C1 B1 C2 . . 112.43(19) ?
C13 B2 C8 . . 108.45(19) ?
C13 B2 C18 . . 125.59(19) ?
C8 B2 C18 . . 125.8(2) ?
B1 C1 H1A . . 109.5 ?
B1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
B1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 C7 . . 115.4(2) ?
C3 C2 B1 . . 126.1(2) ?
C7 C2 B1 . . 118.6(2) ?
C4 C3 C2 . . 122.1(2) ?
C4 C3 H3 . . 119.0 ?
C2 C3 H3 . . 118.9 ?
C5 C4 C3 . . 121.1(3) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C4 C5 C6 . . 118.6(3) ?
C4 C5 H5 . . 120.7 ?
C6 C5 H5 . . 120.7 ?
C7 C6 C5 . . 120.0(3) ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C2 . . 122.9(2) ?
C6 C7 H7 . . 118.6 ?
C2 C7 H7 . . 118.6 ?
N1 C8 O1 . . 110.25(18) ?
N1 C8 B2 . . 127.27(19) ?
O1 C8 B2 . . 122.45(18) ?
O1 C9 C10 . . 104.68(17) ?
O1 C9 H9A . . 110.8 ?
C10 C9 H9A . . 110.8 ?
O1 C9 H9B . . 110.8 ?
C10 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.9 ?
N1 C10 C12 . . 113.30(19) ?
N1 C10 C9 . . 99.84(17) ?
C12 C10 C9 . . 109.79(19) ?
N1 C10 C11 . . 111.77(19) ?
C12 C10 C11 . . 111.27(19) ?
C9 C10 C11 . . 110.30(19) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N3 C13 O2 . . 110.17(18) ?
N3 C13 B2 . . 127.34(19) ?
O2 C13 B2 . . 122.48(18) ?
O2 C14 C15 . . 104.83(17) ?
O2 C14 H14A . . 110.8 ?
C15 C14 H14A . . 110.8 ?
O2 C14 H14B . . 110.8 ?
C15 C14 H14B . . 110.8 ?
H14A C14 H14B . . 108.9 ?
N3 C15 C14 . . 99.74(17) ?
N3 C15 C17 . . 113.97(19) ?
C14 C15 C17 . . 109.98(19) ?
N3 C15 C16 . . 111.19(19) ?
C14 C15 C16 . . 110.63(19) ?
C17 C15 C16 . . 110.8(2) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 114.15(19) ?
C19 C18 B2 . . 123.13(19) ?
C23 C18 B2 . . 122.67(19) ?
C20 C19 C18 . . 122.7(2) ?
C20 C19 H19 . . 118.6 ?
C18 C19 H19 . . 118.6 ?
C21 C20 C19 . . 121.0(2) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 118.2(2) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
C23 C22 C21 . . 120.8(2) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C18 . . 123.1(2) ?
C22 C23 H23 . . 118.5 ?
C18 C23 H23 . . 118.5 ?
O3 C24 C25 . . 107.2(2) ?
O3 C24 H24A . . 110.3 ?
C25 C24 H24A . . 110.3 ?
O3 C24 H24B . . 110.3 ?
C25 C24 H24B . . 110.3 ?
H24A C24 H24B . . 108.5 ?
O4 C25 C24 . . 111.6(2) ?
O4 C25 H25A . . 109.3 ?
C24 C25 H25A . . 109.3 ?
O4 C25 H25B . . 109.3 ?
C24 C25 H25B . . 109.3 ?
H25A C25 H25B . . 108.0 ?
O4 C26 C27 . . 106.9(2) ?
O4 C26 H26A . . 110.3 ?
C27 C26 H26A . . 110.3 ?
O4 C26 H26B . . 110.3 ?
C27 C26 H26B . . 110.3 ?
H26A C26 H26B . . 108.6 ?
O5 C27 C26 . . 110.9(2) ?
O5 C27 H27A . . 109.5 ?
C26 C27 H27A . . 109.5 ?
O5 C27 H27B . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 108.0 ?
O5 C28 C29 . . 107.2(2) ?
O5 C28 H28A . . 110.3 ?
C29 C28 H28A . . 110.3 ?
O5 C28 H28B . . 110.3 ?
C29 C28 H28B . . 110.3 ?
H28A C28 H28B . . 108.5 ?
O6 C29 C28 . . 111.6(2) ?
O6 C29 H29A . . 109.3 ?
C28 C29 H29A . . 109.3 ?
O6 C29 H29B . . 109.3 ?
C28 C29 H29B . . 109.3 ?
H29A C29 H29B . . 108.0 ?
O6 C30 C31 . . 108.2(2) ?
O6 C30 H30A . . 110.1 ?
C31 C30 H30A . . 110.1 ?
O6 C30 H30B . . 110.1 ?
C31 C30 H30B . . 110.1 ?
H30A C30 H30B . . 108.4 ?
O3 C31 C30 . . 112.0(2) ?
O3 C31 H31A . . 109.2 ?
C30 C31 H31A . . 109.2 ?
O3 C31 H31B . . 109.2 ?
C30 C31 H31B . . 109.2 ?
H31A C31 H31B . . 107.9 ?
O7 C32 C33 . . 106.6(2) ?
O7 C32 H32A . . 110.4 ?
C33 C32 H32A . . 110.4 ?
O7 C32 H32B . . 110.4 ?
C33 C32 H32B . . 110.4 ?
H32A C32 H32B . . 108.6 ?
O8 C33 C32 . . 111.1(2) ?
O8 C33 H33A . . 109.4 ?
C32 C33 H33A . . 109.4 ?
O8 C33 H33B . . 109.4 ?
C32 C33 H33B . . 109.4 ?
H33A C33 H33B . . 108.0 ?
O8 C34 C35 . . 107.3(2) ?
O8 C34 H34A . . 110.3 ?
C35 C34 H34A . . 110.3 ?
O8 C34 H34B . . 110.3 ?
C35 C34 H34B . . 110.3 ?
H34A C34 H34B . . 108.5 ?
O9 C35 C34 . . 111.2(3) ?
O9 C35 H35A . . 109.4 ?
C34 C35 H35A . . 109.4 ?
O9 C35 H35B . . 109.4 ?
C34 C35 H35B . . 109.4 ?
H35A C35 H35B . . 108.0 ?
O9 C36 C37 . . 107.1(2) ?
O9 C36 H36A . . 110.3 ?
C37 C36 H36A . . 110.3 ?
O9 C36 H36B . . 110.3 ?
C37 C36 H36B . . 110.3 ?
H36A C36 H36B . . 108.6 ?
O10 C37 C36 . . 111.5(2) ?
O10 C37 H37A . . 109.3 ?
C36 C37 H37A . . 109.3 ?
O10 C37 H37B . . 109.3 ?
C36 C37 H37B . . 109.3 ?
H37A C37 H37B . . 108.0 ?
O10 C38 C39 . . 106.9(2) ?
O10 C38 H38A . . 110.3 ?
C39 C38 H38A . . 110.3 ?
O10 C38 H38B . . 110.3 ?
C39 C38 H38B . . 110.3 ?
H38A C38 H38B . . 108.6 ?
O7 C39 C38 . . 111.6(2) ?
O7 C39 H39A . . 109.3 ?
C38 C39 H39A . . 109.3 ?
O7 C39 H39B . . 109.3 ?
C38 C39 H39B . . 109.3 ?
H39A C39 H39B . . 108.0 ?
C43 O11 C40 . . 110.6(6) ?
O11 C40 C41 . . 106.4(7) ?
O11 C40 H40A . . 110.5 ?
C41 C40 H40A . . 110.5 ?
O11 C40 H40B . . 110.5 ?
C41 C40 H40B . . 110.5 ?
H40A C40 H40B . . 108.6 ?
C42 C41 C40 . . 100.2(7) ?
C42 C41 H41A . . 111.7 ?
C40 C41 H41A . . 111.7 ?
C42 C41 H41B . . 111.7 ?
C40 C41 H41B . . 111.7 ?
H41A C41 H41B . . 109.5 ?
C43 C42 C41 . . 103.2(7) ?
C43 C42 H42A . . 111.1 ?
C41 C42 H42A . . 111.1 ?
C43 C42 H42B . . 111.1 ?
C41 C42 H42B . . 111.1 ?
H42A C42 H42B . . 109.1 ?
O11 C43 C42 . . 110.9(7) ?
O11 C43 H43A . . 109.5 ?
C42 C43 H43A . . 109.5 ?
O11 C43 H43B . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 108.0 ?
C43A O11A C40A . . 102.3(11) ?
O11A C40A C41A . . 108.8(11) ?
O11A C40A H40C . . 109.9 ?
C41A C40A H40C . . 109.9 ?
O11A C40A H40D . . 109.9 ?
C41A C40A H40D . . 109.9 ?
H40C C40A H40D . . 108.3 ?
C40A C41A C42A . . 100.2(10) ?
C40A C41A H41C . . 111.7 ?
C42A C41A H41C . . 111.7 ?
C40A C41A H41D . . 111.7 ?
C42A C41A H41D . . 111.7 ?
H41C C41A H41D . . 109.5 ?
C43A C42A C41A . . 105.8(11) ?
C43A C42A H42C . . 110.6 ?
C41A C42A H42C . . 110.6 ?
C43A C42A H42D . . 110.6 ?
C41A C42A H42D . . 110.6 ?
H42C C42A H42D . . 108.7 ?
O11A C43A C42A . . 104.3(11) ?
O11A C43A H43C . . 110.9 ?
C42A C43A H43C . . 110.9 ?
O11A C43A H43D . . 110.9 ?
C42A C43A H43D . . 110.9 ?
H43C C43A H43D . . 108.9 ?
O8 Li1 O6 . . 142.6(2) ?
O8 Li1 O10 . . 109.48(16) ?
O6 Li1 O10 . . 85.05(15) ?
O8 Li1 O4 . . 81.59(14) ?
O6 Li1 O4 . . 109.85(16) ?
O10 Li1 O4 . . 139.7(2) ?
O8 Li1 O9 . . 73.18(14) ?
O6 Li1 O9 . . 79.36(14) ?
O10 Li1 O9 . . 72.42(13) ?
O4 Li1 O9 . . 145.53(19) ?
O8 Li1 O5 . . 78.62(14) ?
O6 Li1 O5 . . 72.40(13) ?
O10 Li1 O5 . . 147.9(2) ?
O4 Li1 O5 . . 71.20(12) ?
O9 Li1 O5 . . 80.95(14) ?
O8 Li1 O3 . . 142.2(2) ?
O6 Li1 O3 . . 72.74(13) ?
O10 Li1 O3 . . 79.94(14) ?
O4 Li1 O3 . . 70.04(12) ?
O9 Li1 O3 . . 142.07(18) ?
O5 Li1 O3 . . 113.31(15) ?
O8 Li1 O7 . . 70.86(13) ?
O6 Li1 O7 . . 145.43(19) ?
O10 Li1 O7 . . 71.08(12) ?
O4 Li1 O7 . . 77.00(13) ?
O9 Li1 O7 . . 114.79(15) ?
O5 Li1 O7 . . 138.50(18) ?
O3 Li1 O7 . . 78.60(13) ?
C8 N1 C10 . . 110.36(17) ?
C8 N1 B1 . . 124.89(18) ?
C10 N1 B1 . . 124.66(17) ?
C13 N3 C15 . . 109.91(17) ?
C13 N3 B1 . . 124.53(18) ?
C15 N3 B1 . . 125.54(17) ?
C8 O1 C9 . . 107.83(16) ?
C13 O2 C14 . . 107.65(16) ?
C31 O3 C24 . . 113.7(2) ?
C31 O3 Li1 . . 105.63(18) ?
C24 O3 Li1 . . 113.33(18) ?
C26 O4 C25 . . 114.1(2) ?
C26 O4 Li1 . . 113.27(19) ?
C25 O4 Li1 . . 111.03(18) ?
C28 O5 C27 . . 114.3(2) ?
C28 O5 Li1 . . 113.1(2) ?
C27 O5 Li1 . . 109.22(19) ?
C30 O6 C29 . . 113.2(2) ?
C30 O6 Li1 . . 114.88(19) ?
C29 O6 Li1 . . 110.9(2) ?
C32 O7 C39 . . 114.0(2) ?
C32 O7 Li1 . . 111.1(2) ?
C39 O7 Li1 . . 106.93(17) ?
C34 O8 C33 . . 113.6(2) ?
C34 O8 Li1 . . 114.9(2) ?
C33 O8 Li1 . . 112.8(2) ?
C36 O9 C35 . . 113.8(2) ?
C36 O9 Li1 . . 113.16(17) ?
C35 O9 Li1 . . 107.4(2) ?
C38 O10 C37 . . 112.66(19) ?
C38 O10 Li1 . . 116.63(17) ?
C37 O10 Li1 . . 110.76(18) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_rei636s_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1569031'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H63 B2 Li N2 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         744.52

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0101(4)
_cell_length_b                   17.8543(5)
_cell_length_c                   28.3178(7)
_cell_angle_alpha                79.6457(17)
_cell_angle_beta                 87.6737(15)
_cell_angle_gamma                88.4679(17)
_cell_volume                     8451.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.9971
_cell_measurement_theta_max      66.1187
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216

_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29269
_diffrn_reflns_av_R_equivalents  0.1677
_diffrn_reflns_av_unetI/netI     0.1575
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         66.77
_diffrn_reflns_theta_full        66.77
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             29269
_reflns_number_gt                18003
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2796
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.988
_refine_ls_number_reflns         29269
_refine_ls_number_parameters     2648
_refine_ls_number_restraints     3833
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+4.2805P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.8668(3) 0.0881(3) 0.18427(17) 0.0454(11) Uani d . . . 1.0 . .
B B2 0.9881(3) 0.1459(3) 0.09844(18) 0.0461(11) Uani d . . . 1.0 . .
B B3 0.1325(3) 0.4229(3) 0.32357(17) 0.0441(11) Uani d . . . 1.0 . .
B B4 0.2407(3) 0.3443(3) 0.40825(17) 0.0451(11) Uani d . . . 1.0 . .
B B5 0.7313(3) 0.1558(3) 0.59204(18) 0.0480(11) Uani d . . D 1.0 . .
B B6 0.6095(3) 0.0850(3) 0.6751(2) 0.0523(13) Uani d . . . 1.0 . .
B B7 0.3449(3) 0.4101(3) 0.82818(17) 0.0450(11) Uani d . . D 1.0 . .
B B8 0.4537(3) 0.3485(3) 0.91598(19) 0.0480(11) Uani d . . . 1.0 . .
C C1 0.7777(2) 0.0633(2) 0.17249(15) 0.0465(10) Uani d . . . 1.0 . .
C C2 0.7505(3) 0.0882(2) 0.12605(16) 0.0512(10) Uani d . . . 1.0 . .
H H2 0.7811 0.1236 0.1043 0.061 Uiso calc U . R 1.0 . .
C C3 0.6813(3) 0.0638(3) 0.11056(18) 0.0555(11) Uani d . . . 1.0 . .
H H3 0.6663 0.0808 0.0784 0.067 Uiso calc U . R 1.0 . .
C C4 0.6337(3) 0.0144(3) 0.14211(18) 0.0566(11) Uani d . . . 1.0 . .
H H4 0.5857 -0.0022 0.1319 0.068 Uiso calc U . R 1.0 . .
C C5 0.6572(3) -0.0102(2) 0.18860(17) 0.0533(11) Uani d . . . 1.0 . .
H H5 0.6251 -0.044 0.2105 0.064 Uiso calc U . R 1.0 . .
C C6 0.7273(2) 0.0141(2) 0.20323(16) 0.0492(10) Uani d . . . 1.0 . .
H H6 0.7419 -0.0032 0.2354 0.059 Uiso calc U . R 1.0 . .
C C7 0.8853(3) 0.0800(2) 0.24191(15) 0.0451(10) Uani d . . . 1.0 . .
C C8 0.8302(3) 0.0840(2) 0.27969(16) 0.0496(10) Uani d . . . 1.0 . .
H H8 0.7757 0.0858 0.2732 0.059 Uiso calc U . R 1.0 . .
C C9 0.8525(3) 0.0853(3) 0.32621(16) 0.0574(12) Uani d . . . 1.0 . .
H H9 0.8133 0.0883 0.3507 0.069 Uiso calc U . R 1.0 . .
C C10 0.9309(3) 0.0823(3) 0.33713(17) 0.0605(13) Uani d . . . 1.0 . .
H H10 0.9461 0.0831 0.3689 0.073 Uiso calc U . R 1.0 . .
C C11 0.9871(3) 0.0780(3) 0.30065(17) 0.0575(12) Uani d . . . 1.0 . .
H H11 1.0414 0.076 0.3075 0.069 Uiso calc U . R 1.0 . .
C C12 0.9645(3) 0.0767(2) 0.25463(16) 0.0478(10) Uani d . . . 1.0 . .
H H12 1.0042 0.0734 0.2305 0.057 Uiso calc U . R 1.0 . .
C C13 0.9149(3) -0.0878(2) 0.21831(16) 0.0541(11) Uani d . . . 1.0 . .
H H13A 0.9537 -0.0711 0.2387 0.081 Uiso calc U . R 1.0 . .
H H13B 0.9203 -0.143 0.2199 0.081 Uiso calc U . R 1.0 . .
H H13C 0.8618 -0.0753 0.2297 0.081 Uiso calc U . R 1.0 . .
C C14 0.9287(3) -0.0474(2) 0.16659(16) 0.0495(10) Uani d . . . 1.0 . .
C C15 0.8707(3) -0.0740(3) 0.13314(17) 0.0570(11) Uani d . . . 1.0 . .
H H15A 0.8167 -0.0655 0.1447 0.085 Uiso calc U . R 1.0 . .
H H15B 0.8797 -0.1284 0.1329 0.085 Uiso calc U . R 1.0 . .
H H15C 0.8788 -0.0451 0.1005 0.085 Uiso calc U . R 1.0 . .
C C16 1.0123(3) -0.0596(2) 0.14774(17) 0.0565(12) Uani d . . . 1.0 . .
H H16A 1.0503 -0.0624 0.1736 0.068 Uiso calc U . R 1.0 . .
H H16B 1.0168 -0.1071 0.1343 0.068 Uiso calc U . R 1.0 . .
C C17 0.9792(2) 0.0655(2) 0.12351(15) 0.0443(9) Uani d . . . 1.0 . .
C C18 0.9322(2) 0.1944(2) 0.12182(14) 0.0417(9) Uani d . . . 1.0 . .
C C19 0.8468(3) 0.2413(2) 0.17574(16) 0.0479(10) Uani d . . . 1.0 . .
C C20 0.7606(3) 0.2356(2) 0.19126(17) 0.0538(11) Uani d . . . 1.0 . .
H H20A 0.73 0.2251 0.1647 0.081 Uiso calc U . R 1.0 . .
H H20B 0.7422 0.2838 0.2002 0.081 Uiso calc U . R 1.0 . .
H H20C 0.7539 0.1943 0.2189 0.081 Uiso calc U . R 1.0 . .
C C21 0.8969(3) 0.2631(2) 0.21482(16) 0.0538(11) Uani d . . . 1.0 . .
H H21A 0.8919 0.2244 0.244 0.081 Uiso calc U . R 1.0 . .
H H21B 0.8788 0.3126 0.2219 0.081 Uiso calc U . R 1.0 . .
H H21C 0.9522 0.2662 0.2036 0.081 Uiso calc U . R 1.0 . .
C C22 0.8585(2) 0.2990(2) 0.12991(15) 0.0478(10) Uani d . . . 1.0 . .
H H22A 0.8128 0.3004 0.1092 0.057 Uiso calc U . R 1.0 . .
H H22B 0.8658 0.3506 0.1371 0.057 Uiso calc U . R 1.0 . .
C C23 1.0440(2) 0.1749(2) 0.05367(15) 0.0468(10) Uani d . . . 1.0 . .
C C24 1.0848(3) 0.1258(3) 0.02712(18) 0.0584(12) Uani d . . . 1.0 . .
H H24 1.0823 0.0725 0.0384 0.07 Uiso calc U . R 1.0 . .
C C25 1.1287(3) 0.1517(3) -0.01499(18) 0.0630(13) Uani d . . . 1.0 . .
H H25 1.1549 0.116 -0.0316 0.076 Uiso calc U . R 1.0 . .
C C26 1.1343(3) 0.2281(3) -0.03259(18) 0.0619(13) Uani d . . . 1.0 . .
H H26 1.1629 0.2458 -0.0618 0.074 Uiso calc U . R 1.0 . .
C C27 1.0975(2) 0.2786(3) -0.00695(17) 0.0552(11) Uani d . . . 1.0 . .
H H27 1.1019 0.3318 -0.0181 0.066 Uiso calc U . R 1.0 . .
C C28 1.0542(2) 0.2524(3) 0.03492(16) 0.0499(10) Uani d . . . 1.0 . .
H H28 1.0301 0.2889 0.0518 0.06 Uiso calc U . R 1.0 . .
C C29 0.1627(2) 0.4273(2) 0.26705(15) 0.0462(10) Uani d . . . 1.0 . .
C C30 0.1142(3) 0.4288(2) 0.22766(16) 0.0526(11) Uani d . . . 1.0 . .
H H30 0.0589 0.4348 0.2323 0.063 Uiso calc U . R 1.0 . .
C C31 0.1444(3) 0.4218(3) 0.18228(17) 0.0584(12) Uani d . . . 1.0 . .
H H31 0.1097 0.4235 0.1566 0.07 Uiso calc U . R 1.0 . .
C C32 0.2239(3) 0.4123(3) 0.17411(18) 0.0643(13) Uani d . . . 1.0 . .
H H32 0.2443 0.4064 0.1432 0.077 Uiso calc U . R 1.0 . .
C C33 0.2739(3) 0.4113(3) 0.21156(18) 0.0623(13) Uani d . . . 1.0 . .
H H33 0.3291 0.405 0.2065 0.075 Uiso calc U . R 1.0 . .
C C34 0.2430(3) 0.4195(3) 0.25665(17) 0.0528(11) Uani d . . . 1.0 . .
H H34 0.2785 0.4199 0.2817 0.063 Uiso calc U . R 1.0 . .
C C35 0.0445(2) 0.4596(2) 0.33170(15) 0.0446(9) Uani d . . . 1.0 . .
C C36 0.0038(2) 0.5147(2) 0.29917(15) 0.0474(10) Uani d . . . 1.0 . .
H H36 0.0268 0.5316 0.2681 0.057 Uiso calc U . R 1.0 . .
C C37 -0.0690(3) 0.5453(3) 0.31095(17) 0.0530(11) Uani d . . . 1.0 . .
H H37 -0.0942 0.5827 0.2881 0.064 Uiso calc U . R 1.0 . .
C C38 -0.1048(3) 0.5218(3) 0.35530(18) 0.0545(11) Uani d . . . 1.0 . .
H H38 -0.1546 0.5425 0.3632 0.065 Uiso calc U . R 1.0 . .
C C39 -0.0669(3) 0.4673(2) 0.38845(17) 0.0526(11) Uani d . . . 1.0 . .
H H39 -0.0906 0.4505 0.4194 0.063 Uiso calc U . R 1.0 . .
C C40 0.0052(3) 0.4377(2) 0.37632(16) 0.0478(10) Uani d . . . 1.0 . .
H H40 0.0297 0.4002 0.3995 0.057 Uiso calc U . R 1.0 . .
C C41 0.1991(3) 0.5906(2) 0.29509(16) 0.0526(11) Uani d . . . 1.0 . .
H H41A 0.2408 0.5714 0.2752 0.079 Uiso calc U . R 1.0 . .
H H41B 0.2069 0.6448 0.2949 0.079 Uiso calc U . R 1.0 . .
H H41C 0.1478 0.5838 0.2821 0.079 Uiso calc U . R 1.0 . .
C C42 0.2022(2) 0.5469(2) 0.34624(15) 0.0463(10) Uani d . . . 1.0 . .
C C43 0.1408(3) 0.5788(2) 0.37891(16) 0.0514(10) Uani d . . . 1.0 . .
H H43A 0.0884 0.5768 0.3661 0.077 Uiso calc U . R 1.0 . .
H H43B 0.153 0.6317 0.3802 0.077 Uiso calc U . R 1.0 . .
H H43C 0.1418 0.5482 0.4113 0.077 Uiso calc U . R 1.0 . .
C C44 0.2833(2) 0.5486(2) 0.36661(16) 0.0489(10) Uani d . . . 1.0 . .
H H44A 0.325 0.5501 0.341 0.059 Uiso calc U . R 1.0 . .
H H44B 0.2882 0.5934 0.3823 0.059 Uiso calc U . R 1.0 . .
C C45 0.2402(2) 0.4262(2) 0.38578(14) 0.0423(9) Uani d . . . 1.0 . .
C C46 0.1801(2) 0.3052(2) 0.38520(14) 0.0448(9) Uani d . . . 1.0 . .
C C47 0.0936(2) 0.2739(2) 0.33143(16) 0.0463(10) Uani d . . . 1.0 . .
C C48 0.1441(3) 0.2444(2) 0.29256(16) 0.0533(11) Uani d . . . 1.0 . .
H H48A 0.1499 0.2849 0.2644 0.08 Uiso calc U . R 1.0 . .
H H48B 0.1187 0.2007 0.2835 0.08 Uiso calc U . R 1.0 . .
H H48C 0.1961 0.2287 0.3049 0.08 Uiso calc U . R 1.0 . .
C C49 0.0108(3) 0.2924(3) 0.31481(18) 0.0563(11) Uani d . . . 1.0 . .
H H49A -0.0215 0.3087 0.3408 0.085 Uiso calc U . R 1.0 . .
H H49B -0.0119 0.2471 0.3062 0.085 Uiso calc U . R 1.0 . .
H H49C 0.012 0.3335 0.2867 0.085 Uiso calc U . R 1.0 . .
C C50 0.0932(2) 0.2150(2) 0.37708(16) 0.0491(10) Uani d . . . 1.0 . .
H H50A 0.0466 0.2221 0.3981 0.059 Uiso calc U . R 1.0 . .
H H50B 0.0931 0.1628 0.3698 0.059 Uiso calc U . R 1.0 . .
C C51 0.2923(3) 0.3062(2) 0.45107(15) 0.0500(10) Uani d . . . 1.0 . .
C C52 0.3383(3) 0.3478(3) 0.47737(16) 0.0522(11) Uani d . . . 1.0 . .
H H52 0.3412 0.4014 0.4674 0.063 Uiso calc U . R 1.0 . .
C C53 0.3795(3) 0.3137(3) 0.51713(17) 0.0594(12) Uani d . . . 1.0 . .
H H53 0.4087 0.3444 0.534 0.071 Uiso calc U . R 1.0 . .
C C54 0.3786(3) 0.2363(3) 0.53254(18) 0.0628(13) Uani d . . . 1.0 . .
H H54 0.406 0.2129 0.5601 0.075 Uiso calc U . R 1.0 . .
C C55 0.3367(3) 0.1936(3) 0.50681(19) 0.0717(15) Uani d . . . 1.0 . .
H H55 0.3367 0.1398 0.5163 0.086 Uiso calc U . R 1.0 . .
C C56 0.2948(3) 0.2268(3) 0.46762(17) 0.0601(12) Uani d . . . 1.0 . .
H H56 0.2664 0.195 0.4511 0.072 Uiso calc U . R 1.0 . .
C C57 0.6284(3) 0.0814(2) 0.73192(17) 0.0534(11) Uani d . . . 1.0 . .
C C58 0.5718(3) 0.0823(3) 0.7695(2) 0.0648(14) Uani d . . . 1.0 . .
H H58 0.5179 0.0789 0.7627 0.078 Uiso calc U . R 1.0 . .
C C59 0.5905(4) 0.0880(3) 0.8157(2) 0.0761(16) Uani d . . . 1.0 . .
H H59 0.55 0.0894 0.8396 0.091 Uiso calc U . R 1.0 . .
C C60 0.6685(4) 0.0914(3) 0.8268(2) 0.0772(16) Uani d . . . 1.0 . .
H H60 0.6821 0.094 0.8587 0.093 Uiso calc U . R 1.0 . .
C C61 0.7266(3) 0.0911(3) 0.7912(2) 0.0734(15) Uani d . . . 1.0 . .
H H61 0.7804 0.0947 0.7983 0.088 Uiso calc U . R 1.0 . .
C C62 0.7060(3) 0.0854(3) 0.74494(18) 0.0608(13) Uani d . . . 1.0 . .
H H62 0.7468 0.0843 0.7211 0.073 Uiso calc U . R 1.0 . .
C C63 0.5238(2) 0.0508(2) 0.66599(18) 0.0537(11) Uani d . . . 1.0 . .
C C64 0.4816(3) -0.0037(3) 0.6981(2) 0.0615(13) Uani d . . . 1.0 . .
H H64 0.501 -0.0199 0.7294 0.074 Uiso calc U . R 1.0 . .
C C65 0.4131(3) -0.0353(3) 0.6868(2) 0.0688(15) Uani d . . . 1.0 . .
H H65 0.3869 -0.0724 0.7099 0.083 Uiso calc U . R 1.0 . .
C C66 0.3826(3) -0.0127(3) 0.6417(2) 0.0684(15) Uani d . . . 1.0 . .
H H66 0.3355 -0.0339 0.6335 0.082 Uiso calc U . R 1.0 . .
C C67 0.4228(3) 0.0422(3) 0.6084(2) 0.0641(13) Uani d . . . 1.0 . .
H H67 0.4031 0.0581 0.5771 0.077 Uiso calc U . R 1.0 . .
C C68 0.4905(2) 0.0729(3) 0.62074(19) 0.0568(12) Uani d . . . 1.0 . .
H H68 0.5159 0.1108 0.5978 0.068 Uiso calc U . R 1.0 . .
C C69 0.4861(2) 0.2242(3) 0.67966(17) 0.0535(11) Uani d . . . 1.0 . .
H H69A 0.4589 0.2086 0.6533 0.08 Uiso calc U . R 1.0 . .
H H69B 0.4621 0.2716 0.6868 0.08 Uiso calc U . R 1.0 . .
H H69C 0.4817 0.1843 0.7083 0.08 Uiso calc U . R 1.0 . .
C C70 0.5722(2) 0.2368(2) 0.66521(17) 0.0484(10) Uani d . . . 1.0 . .
C C71 0.6164(3) 0.2635(3) 0.70593(17) 0.0545(11) Uani d . . . 1.0 . .
H H71A 0.6133 0.2242 0.7349 0.082 Uiso calc U . R 1.0 . .
H H71B 0.592 0.3109 0.7128 0.082 Uiso calc U . R 1.0 . .
H H71C 0.6716 0.2721 0.6958 0.082 Uiso calc U . R 1.0 . .
C C72 0.5814(2) 0.2951(2) 0.61985(16) 0.0495(10) Uani d . . . 1.0 . .
H H72A 0.5388 0.2911 0.5977 0.059 Uiso calc U . R 1.0 . .
H H72B 0.5806 0.3473 0.6271 0.059 Uiso calc U . R 1.0 . .
C C73 0.6681(2) 0.1989(2) 0.61423(15) 0.0441(9) Uani d . . . 1.0 . .
C C74 0.7275(2) 0.0741(2) 0.61431(17) 0.0475(10) Uani d . . . 1.0 . .
C C75 0.6844(3) -0.0434(2) 0.65459(19) 0.0571(12) Uani d . . . 1.0 . .
C C76 0.6763(3) -0.0860(3) 0.7064(2) 0.0677(14) Uani d . . . 1.0 . .
H H76A 0.7135 -0.0656 0.7262 0.102 Uiso calc U . R 1.0 . .
H H76B 0.6879 -0.1403 0.7073 0.102 Uiso calc U . R 1.0 . .
H H76C 0.6225 -0.0794 0.7189 0.102 Uiso calc U . R 1.0 . .
C C77 0.6284(3) -0.0753(3) 0.6224(2) 0.0644(13) Uani d . . . 1.0 . .
H H77A 0.5742 -0.0711 0.6348 0.097 Uiso calc U . R 1.0 . .
H H77B 0.6421 -0.1289 0.6221 0.097 Uiso calc U . R 1.0 . .
H H77C 0.6333 -0.0462 0.5896 0.097 Uiso calc U . R 1.0 . .
C C78 0.7686(3) -0.0496(2) 0.63483(19) 0.0571(12) Uani d . . . 1.0 . .
H H78A 0.8067 -0.0525 0.6606 0.069 Uiso calc U . R 1.0 . .
H H78B 0.7758 -0.0951 0.6195 0.069 Uiso calc U . R 1.0 . .
C C79 0.7854(8) 0.1896(8) 0.5477(5) 0.045(2) Uani d U P D 0.519(13) A 1
C C80 0.8196(6) 0.1498(6) 0.5119(4) 0.051(2) Uani d U P . 0.519(13) A 1
H H80 0.8097 0.097 0.5149 0.061 Uiso calc U P R 0.519(13) A 1
C C81 0.8667(7) 0.1842(6) 0.4729(4) 0.053(2) Uani d U P . 0.519(13) A 1
H H81 0.8892 0.1537 0.4514 0.064 Uiso calc U P R 0.519(13) A 1
C C82 0.8816(7) 0.2607(6) 0.4646(4) 0.053(2) Uani d U P . 0.519(13) A 1
H H82 0.9111 0.2844 0.437 0.064 Uiso calc U P R 0.519(13) A 1
C C83 0.8515(9) 0.3007(7) 0.4982(6) 0.050(2) Uani d U P . 0.519(13) A 1
H H83 0.8631 0.3532 0.4948 0.06 Uiso calc U P R 0.519(13) A 1
C C84 0.8051(10) 0.2681(8) 0.5368(7) 0.0453(19) Uani d U P . 0.519(13) A 1
H H84 0.7845 0.3002 0.5579 0.054 Uiso calc U P R 0.519(13) A 1
C C79A 0.7969(7) 0.1947(7) 0.5526(5) 0.046(2) Uani d U P DG 0.481(13) A 2
C C80A 0.8442(6) 0.1481(5) 0.5285(4) 0.050(2) Uani d U P G 0.481(13) A 2
H H80A 0.8403 0.0943 0.5367 0.061 Uiso calc U P R 0.481(13) A 2
C C81A 0.8972(6) 0.1802(5) 0.4923(4) 0.052(2) Uani d U P G 0.481(13) A 2
H H81A 0.9296 0.1483 0.4758 0.062 Uiso calc U P R 0.481(13) A 2
C C82A 0.9030(6) 0.2588(5) 0.4803(4) 0.050(2) Uani d U P G 0.481(13) A 2
H H82A 0.9392 0.2808 0.4556 0.06 Uiso calc U P R 0.481(13) A 2
C C83A 0.8557(9) 0.3055(5) 0.5045(6) 0.050(2) Uani d U P G 0.481(13) A 2
H H83A 0.8596 0.3593 0.4963 0.06 Uiso calc U P R 0.481(13) A 2
C C84A 0.8026(10) 0.2734(7) 0.5406(6) 0.046(2) Uani d U P G 0.481(13) A 2
H H84A 0.7703 0.3053 0.5571 0.055 Uiso calc U P R 0.481(13) A 2
C C85 0.3789(12) 0.4223(16) 0.7726(5) 0.051(2) Uani d U P D 0.49(3) B 1
C C86 0.4599(11) 0.4329(13) 0.7612(6) 0.049(2) Uani d U P D 0.49(3) B 1
H H86 0.4929 0.4346 0.7873 0.059 Uiso calc U P R 0.49(3) B 1
C C87 0.4959(9) 0.4411(9) 0.7161(6) 0.052(2) Uani d U P D 0.49(3) B 1
H H87 0.5511 0.4479 0.7118 0.063 Uiso calc U P R 0.49(3) B 1
C C88 0.4491(11) 0.4393(9) 0.6765(5) 0.055(3) Uani d U P D 0.49(3) B 1
H H88 0.4718 0.4465 0.6448 0.066 Uiso calc U P R 0.49(3) B 1
C C89 0.3684(11) 0.4266(10) 0.6847(5) 0.054(2) Uani d U P D 0.49(3) B 1
H H89 0.3357 0.4236 0.6587 0.065 Uiso calc U P R 0.49(3) B 1
C C90 0.3366(10) 0.4184(15) 0.7315(6) 0.052(2) Uani d U P D 0.49(3) B 1
H H90 0.2818 0.4094 0.736 0.062 Uiso calc U P R 0.49(3) B 1
C C85A 0.3881(10) 0.4232(15) 0.7737(4) 0.049(2) Uani d U P DG 0.51(3) B 2
C C86A 0.4685(10) 0.4359(12) 0.7727(4) 0.049(2) Uani d U P DG 0.51(3) B 2
H H86A 0.4942 0.4364 0.8018 0.059 Uiso calc U P R 0.51(3) B 2
C C87A 0.5111(8) 0.4478(8) 0.7292(5) 0.051(2) Uani d U P DG 0.51(3) B 2
H H87A 0.566 0.4565 0.7285 0.061 Uiso calc U P R 0.51(3) B 2
C C88A 0.4734(10) 0.4471(7) 0.6867(4) 0.051(2) Uani d U P DG 0.51(3) B 2
H H88A 0.5025 0.4553 0.6569 0.061 Uiso calc U P R 0.51(3) B 2
C C89A 0.3930(10) 0.4345(9) 0.6877(4) 0.051(2) Uani d U P DG 0.51(3) B 2
H H89A 0.3672 0.434 0.6586 0.061 Uiso calc U P R 0.51(3) B 2
C C90A 0.3504(9) 0.4225(13) 0.7312(5) 0.051(2) Uani d U P DG 0.51(3) B 2
H H90A 0.2954 0.4138 0.7318 0.061 Uiso calc U P R 0.51(3) B 2
C C91 0.2508(2) 0.4350(2) 0.83217(15) 0.0426(9) Uani d . . . 1.0 . .
C C92 0.2091(2) 0.4129(2) 0.87543(15) 0.0457(10) Uani d . . . 1.0 . .
H H92 0.2338 0.3781 0.9 0.055 Uiso calc U . R 1.0 . .
C C93 0.1334(2) 0.4389(2) 0.88478(17) 0.0502(10) Uani d . . . 1.0 . .
H H93 0.1081 0.4229 0.9153 0.06 Uiso calc U . R 1.0 . .
C C94 0.0945(2) 0.4889(2) 0.84879(17) 0.0507(10) Uani d . . . 1.0 . .
H H94 0.0427 0.5075 0.8545 0.061 Uiso calc U . R 1.0 . .
C C95 0.1334(2) 0.5102(2) 0.80494(16) 0.0475(10) Uani d . . . 1.0 . .
H H95 0.1075 0.5428 0.7798 0.057 Uiso calc U . R 1.0 . .
C C96 0.2089(2) 0.4850(2) 0.79696(15) 0.0433(9) Uani d . . . 1.0 . .
H H96 0.2342 0.5018 0.7665 0.052 Uiso calc U . R 1.0 . .
C C97 0.3842(3) 0.5867(3) 0.80407(19) 0.0613(13) Uani d . . . 1.0 . .
H H97A 0.4314 0.5729 0.7862 0.092 Uiso calc U . R 1.0 . .
H H97B 0.3837 0.6415 0.8044 0.092 Uiso calc U . R 1.0 . .
H H97C 0.3372 0.5739 0.7885 0.092 Uiso calc U . R 1.0 . .
C C98 0.3133(3) 0.5661(3) 0.88469(19) 0.0589(12) Uani d . . . 1.0 . .
H H98A 0.265 0.5589 0.8685 0.088 Uiso calc U . R 1.0 . .
H H98B 0.3171 0.6198 0.8876 0.088 Uiso calc U . R 1.0 . .
H H98C 0.3124 0.5344 0.9168 0.088 Uiso calc U . R 1.0 . .
C C99 0.3848(3) 0.5432(2) 0.85520(18) 0.0530(11) Uani d . . . 1.0 . .
C C100 0.4601(3) 0.5571(3) 0.8795(2) 0.0637(13) Uani d . . . 1.0 . .
H H10A 0.5045 0.5671 0.8558 0.076 Uiso calc U . R 1.0 . .
H H10B 0.4531 0.6008 0.8965 0.076 Uiso calc U . R 1.0 . .
C C101 0.4388(2) 0.4298(3) 0.89495(16) 0.0477(10) Uani d . . . 1.0 . .
C C102 0.4045(2) 0.3004(2) 0.89090(14) 0.0430(9) Uani d . . . 1.0 . .
C C103 0.3327(2) 0.2567(2) 0.83412(15) 0.0427(9) Uani d . . . 1.0 . .
C C104 0.3941(2) 0.2386(2) 0.79633(16) 0.0496(10) Uani d . . . 1.0 . .
H H10C 0.3932 0.2793 0.768 0.074 Uiso calc U . R 1.0 . .
H H10D 0.3817 0.1901 0.787 0.074 Uiso calc U . R 1.0 . .
H H10E 0.4465 0.2348 0.8098 0.074 Uiso calc U . R 1.0 . .
C C105 0.2498(2) 0.2625(2) 0.81536(16) 0.0478(10) Uani d . . . 1.0 . .
H H10F 0.2122 0.2712 0.841 0.072 Uiso calc U . R 1.0 . .
H H10G 0.2375 0.2149 0.8047 0.072 Uiso calc U . R 1.0 . .
H H10H 0.2465 0.3049 0.7882 0.072 Uiso calc U . R 1.0 . .
C C106 0.3388(2) 0.1970(2) 0.87904(15) 0.0468(10) Uani d . . . 1.0 . .
H H10I 0.2896 0.195 0.899 0.056 Uiso calc U . R 1.0 . .
H H10J 0.3503 0.146 0.871 0.056 Uiso calc U . R 1.0 . .
C C107 0.5145(2) 0.3172(3) 0.95540(16) 0.0513(11) Uani d . . . 1.0 . .
C C108 0.5594(3) 0.3653(3) 0.97809(18) 0.0607(12) Uani d . . . 1.0 . .
H H108 0.5499 0.4188 0.9706 0.073 Uiso calc U . R 1.0 . .
C C109 0.6160(3) 0.3382(3) 1.0106(2) 0.0704(14) Uani d . . . 1.0 . .
H H109 0.6448 0.3732 1.0244 0.085 Uiso calc U . R 1.0 . .
C C110 0.6317(3) 0.2611(3) 1.0235(2) 0.0780(17) Uani d . . . 1.0 . .
H H110 0.6706 0.2428 1.0461 0.094 Uiso calc U . R 1.0 . .
C C111 0.5896(3) 0.2112(3) 1.0027(2) 0.085(2) Uani d . . . 1.0 . .
H H111 0.5995 0.1579 1.0109 0.103 Uiso calc U . R 1.0 . .
C C112 0.5324(3) 0.2394(3) 0.96961(19) 0.0664(14) Uani d . . . 1.0 . .
H H112 0.5041 0.2039 0.956 0.08 Uiso calc U . R 1.0 . .
C C113 0.7160(3) 0.3990(3) 0.8718(3) 0.0875(19) Uani d . . . 1.0 . .
H H11A 0.7573 0.4297 0.8524 0.105 Uiso calc U . R 1.0 . .
H H11B 0.7062 0.4187 0.9021 0.105 Uiso calc U . R 1.0 . .
C C114 0.6423(3) 0.4032(3) 0.8446(2) 0.0792(17) Uani d . . . 1.0 . .
H H11C 0.5957 0.41 0.8657 0.095 Uiso calc U . R 1.0 . .
H H11D 0.6437 0.4461 0.8171 0.095 Uiso calc U . R 1.0 . .
C C115 0.6396(4) 0.3290(4) 0.8277(3) 0.0899(19) Uani d . . . 1.0 . .
H H11E 0.6672 0.3317 0.796 0.108 Uiso calc U . R 1.0 . .
H H11F 0.5847 0.3133 0.8255 0.108 Uiso calc U . R 1.0 . .
C C116 0.6819(3) 0.2754(3) 0.8662(2) 0.0797(16) Uani d . . . 1.0 . .
H H11G 0.645 0.255 0.893 0.096 Uiso calc U . R 1.0 . .
H H11H 0.7065 0.2323 0.853 0.096 Uiso calc U . R 1.0 . .
O O10 0.91440(19) 0.3023(2) 0.86059(12) 0.0729(10) Uani d . . D 1.0 . .
C C117 0.8968(3) 0.3239(4) 0.81060(16) 0.0765(16) Uani d . . D 1.0 . .
H H11I 0.8922 0.38 0.8014 0.092 Uiso calc U . R 1.0 . .
H H11J 0.8468 0.3013 0.8038 0.092 Uiso calc U . R 1.0 . .
C C118 0.9639(3) 0.2938(3) 0.78407(16) 0.0574(11) Uani d . . D 1.0 . .
H H11K 0.9703 0.3229 0.751 0.069 Uiso calc U . R 1.0 . .
H H11L 0.9577 0.2392 0.7828 0.069 Uiso calc U . R 1.0 . .
C C119 1.0325(3) 0.3057(3) 0.81437(18) 0.0658(13) Uani d . . D 1.0 . .
H H11M 1.0769 0.2703 0.81 0.079 Uiso calc U . R 1.0 . .
H H11N 1.051 0.3587 0.8064 0.079 Uiso calc U . R 1.0 . .
C C120 0.9976(3) 0.2886(3) 0.86451(17) 0.0607(12) Uani d . . D 1.0 . .
H H12A 1.0087 0.235 0.8792 0.073 Uiso calc U . R 1.0 . .
H H12B 1.0199 0.3221 0.8846 0.073 Uiso calc U . R 1.0 . .
O O11 0.8742(11) 0.3576(7) 0.9512(5) 0.066(2) Uani d U P D 0.441(13) C 1
C C121 0.8780(11) 0.4379(7) 0.9306(4) 0.072(2) Uani d U P D 0.441(13) C 1
H H12C 0.9268 0.4482 0.9105 0.086 Uiso calc U P R 0.441(13) C 1
H H12D 0.8324 0.4534 0.9102 0.086 Uiso calc U P R 0.441(13) C 1
C C122 0.8771(11) 0.4797(6) 0.9688(4) 0.073(2) Uani d U P D 0.441(13) C 1
H H12E 0.8372 0.5214 0.9636 0.088 Uiso calc U P R 0.441(13) C 1
H H12F 0.9293 0.502 0.9708 0.088 Uiso calc U P R 0.441(13) C 1
C C123 0.8574(11) 0.4248(8) 1.0142(4) 0.074(3) Uani d U P D 0.441(13) C 1
H H12G 0.9008 0.4213 1.0368 0.088 Uiso calc U P R 0.441(13) C 1
H H12H 0.8089 0.4419 1.0301 0.088 Uiso calc U P R 0.441(13) C 1
C C124 0.8454(19) 0.3496(9) 1.0001(6) 0.069(2) Uani d U P D 0.441(13) C 1
H H12I 0.8751 0.3089 1.0209 0.083 Uiso calc U P R 0.441(13) C 1
H H12J 0.7889 0.3368 1.0027 0.083 Uiso calc U P R 0.441(13) C 1
O O11A 0.8607(9) 0.3631(6) 0.9528(4) 0.066(2) Uani d U P D 0.559(13) C 2
C C21A 0.9134(8) 0.4271(7) 0.9367(4) 0.069(2) Uani d U P D 0.559(13) C 2
H H21D 0.9644 0.407 0.9257 0.083 Uiso calc U P R 0.559(13) C 2
H H21E 0.8904 0.4608 0.9088 0.083 Uiso calc U P R 0.559(13) C 2
C C22A 0.9267(8) 0.4688(6) 0.9707(4) 0.075(2) Uani d U P D 0.559(13) C 2
H H22C 0.9038 0.5208 0.9618 0.09 Uiso calc U P R 0.559(13) C 2
H H22D 0.984 0.4729 0.9746 0.09 Uiso calc U P R 0.559(13) C 2
C C23A 0.8884(8) 0.4281(7) 1.0160(4) 0.070(2) Uani d U P D 0.559(13) C 2
H H23A 0.8464 0.4606 1.0276 0.083 Uiso calc U P R 0.559(13) C 2
H H23B 0.9275 0.4149 1.0412 0.083 Uiso calc U P R 0.559(13) C 2
C C24A 0.8541(15) 0.3572(8) 1.0043(4) 0.067(2) Uani d U P D 0.559(13) C 2
H H24A 0.8834 0.3116 1.0203 0.08 Uiso calc U P R 0.559(13) C 2
H H24B 0.7983 0.353 1.0155 0.08 Uiso calc U P R 0.559(13) C 2
O O12 0.8408(4) 0.1918(4) 0.9486(3) 0.0672(17) Uani d U P D 0.772(9) C 1
C C125 0.9017(4) 0.1664(4) 0.9825(3) 0.0671(17) Uani d U P D 0.772(9) C 1
H H12K 0.89 0.185 1.0129 0.081 Uiso calc U P R 0.772(9) C 1
H H12L 0.9533 0.1861 0.9691 0.081 Uiso calc U P R 0.772(9) C 1
C C126 0.9033(5) 0.0814(5) 0.9911(4) 0.0648(17) Uani d U P D 0.772(9) C 1
H H12M 0.9199 0.0597 1.024 0.078 Uiso calc U P R 0.772(9) C 1
H H12N 0.9384 0.0613 0.9674 0.078 Uiso calc U P R 0.772(9) C 1
C C127 0.8174(5) 0.0658(5) 0.9846(5) 0.0704(17) Uani d U P D 0.772(9) C 1
H H12O 0.8113 0.0144 0.9768 0.085 Uiso calc U P R 0.772(9) C 1
H H12P 0.7851 0.0698 1.014 0.085 Uiso calc U P R 0.772(9) C 1
C C128 0.7943(4) 0.1267(4) 0.9434(3) 0.0717(18) Uani d U P D 0.772(9) C 1
H H12Q 0.8071 0.1105 0.9122 0.086 Uiso calc U P R 0.772(9) C 1
H H12R 0.7373 0.139 0.9454 0.086 Uiso calc U P R 0.772(9) C 1
O O12A 0.8400(14) 0.1773(15) 0.9458(13) 0.070(3) Uani d U P D 0.228(9) C 2
C C25A 0.9114(11) 0.1366(14) 0.9606(10) 0.070(3) Uani d U P D 0.228(9) C 2
H H25A 0.9478 0.1707 0.9725 0.084 Uiso calc U P R 0.228(9) C 2
H H25B 0.9376 0.1175 0.9332 0.084 Uiso calc U P R 0.228(9) C 2
C C26A 0.8904(15) 0.0718(19) 0.9996(14) 0.068(3) Uani d U P D 0.228(9) C 2
H H26A 0.8951 0.0855 1.0317 0.082 Uiso calc U P R 0.228(9) C 2
H H26B 0.924 0.0263 0.9974 0.082 Uiso calc U P R 0.228(9) C 2
C C27A 0.8061(17) 0.0588(14) 0.9895(18) 0.070(3) Uani d U P D 0.228(9) C 2
H H27A 0.7776 0.031 1.0182 0.084 Uiso calc U P R 0.228(9) C 2
H H27B 0.8022 0.0309 0.9625 0.084 Uiso calc U P R 0.228(9) C 2
C C28A 0.7762(11) 0.1407(12) 0.9764(10) 0.071(3) Uani d U P D 0.228(9) C 2
H H28A 0.7268 0.1436 0.9588 0.085 Uiso calc U P R 0.228(9) C 2
H H28B 0.7672 0.1641 1.0053 0.085 Uiso calc U P R 0.228(9) C 2
O O13 -0.0031(16) 0.1860(17) 0.6307(17) 0.060(3) Uani d U P D 0.21(2) D 1
C C129 -0.017(2) 0.1056(16) 0.6462(13) 0.059(3) Uani d U P D 0.21(2) D 1
H H12S 0.0288 0.08 0.6631 0.071 Uiso calc U P R 0.21(2) D 1
H H12T -0.0266 0.0811 0.6183 0.071 Uiso calc U P R 0.21(2) D 1
C C130 -0.087(2) 0.1003(17) 0.6787(16) 0.060(3) Uani d U P D 0.21(2) D 1
H H13D -0.0785 0.0609 0.7076 0.071 Uiso calc U P R 0.21(2) D 1
H H13E -0.1335 0.0872 0.6624 0.071 Uiso calc U P R 0.21(2) D 1
C C131 -0.098(2) 0.1779(19) 0.6925(13) 0.061(3) Uani d U P D 0.21(2) D 1
H H13F -0.1474 0.2025 0.68 0.073 Uiso calc U P R 0.21(2) D 1
H H13G -0.0991 0.1738 0.7278 0.073 Uiso calc U P R 0.21(2) D 1
C C132 -0.029(2) 0.2225(19) 0.670(2) 0.060(3) Uani d U P D 0.21(2) D 1
H H13H -0.044 0.2764 0.6587 0.072 Uiso calc U P R 0.21(2) D 1
H H13I 0.0135 0.2206 0.6935 0.072 Uiso calc U P R 0.21(2) D 1
O O13A -0.0059(4) 0.1900(5) 0.6283(5) 0.0582(12) Uani d U P D 0.79(2) D 2
C C29A -0.0465(6) 0.1196(4) 0.6296(3) 0.0591(18) Uani d U P D 0.79(2) D 2
H H29A -0.0082 0.0766 0.6308 0.071 Uiso calc U P R 0.79(2) D 2
H H29B -0.0779 0.1225 0.6007 0.071 Uiso calc U P R 0.79(2) D 2
C C30A -0.0996(6) 0.1082(5) 0.6744(4) 0.0579(19) Uani d U P D 0.79(2) D 2
H H30A -0.0728 0.0779 0.7021 0.069 Uiso calc U P R 0.79(2) D 2
H H30B -0.1489 0.083 0.6694 0.069 Uiso calc U P R 0.79(2) D 2
C C31A -0.1157(5) 0.1904(5) 0.6817(3) 0.0588(18) Uani d U P D 0.79(2) D 2
H H31A -0.1589 0.2148 0.6617 0.071 Uiso calc U P R 0.79(2) D 2
H H31B -0.1286 0.1928 0.7159 0.071 Uiso calc U P R 0.79(2) D 2
C C32A -0.0400(7) 0.2257(6) 0.6659(6) 0.067(2) Uani d U P D 0.79(2) D 2
H H32A -0.0481 0.2809 0.6541 0.08 Uiso calc U P R 0.79(2) D 2
H H32B -0.0043 0.2192 0.6932 0.08 Uiso calc U P R 0.79(2) D 2
O O16 0.1172(10) 0.1496(8) 0.5542(5) 0.056(2) Uani d U P D 0.512(16) D 1
C C141 0.1371(10) 0.0699(8) 0.5601(5) 0.062(2) Uani d U P D 0.512(16) D 1
H H14A 0.1288 0.045 0.5941 0.074 Uiso calc U P R 0.512(16) D 1
H H14B 0.1928 0.0622 0.5502 0.074 Uiso calc U P R 0.512(16) D 1
C C142 0.0827(9) 0.0382(7) 0.5282(4) 0.062(2) Uani d U P D 0.512(16) D 1
H H14C 0.1046 -0.0093 0.519 0.074 Uiso calc U P R 0.512(16) D 1
H H14D 0.03 0.0284 0.5438 0.074 Uiso calc U P R 0.512(16) D 1
C C143 0.0800(10) 0.1015(6) 0.4861(4) 0.063(2) Uani d U P D 0.512(16) D 1
H H14E 0.0322 0.0992 0.4676 0.075 Uiso calc U P R 0.512(16) D 1
H H14F 0.1271 0.1002 0.4645 0.075 Uiso calc U P R 0.512(16) D 1
C C144 0.0783(10) 0.1725(7) 0.5096(5) 0.061(2) Uani d U P D 0.512(16) D 1
H H14G 0.1064 0.2147 0.4888 0.073 Uiso calc U P R 0.512(16) D 1
H H14H 0.0234 0.1894 0.5154 0.073 Uiso calc U P R 0.512(16) D 1
O O16A 0.1351(11) 0.1430(9) 0.5603(5) 0.057(2) Uani d U P D 0.488(16) D 2
C C41A 0.1597(10) 0.0640(8) 0.5703(5) 0.060(2) Uani d U P D 0.488(16) D 2
H H41D 0.1457 0.0409 0.6039 0.072 Uiso calc U P R 0.488(16) D 2
H H41E 0.2172 0.0585 0.5647 0.072 Uiso calc U P R 0.488(16) D 2
C C42A 0.1156(10) 0.0272(8) 0.5357(5) 0.065(3) Uani d U P D 0.488(16) D 2
H H42A 0.1419 -0.0207 0.5302 0.078 Uiso calc U P R 0.488(16) D 2
H H42B 0.0606 0.0168 0.5473 0.078 Uiso calc U P R 0.488(16) D 2
C C43A 0.1194(10) 0.0871(7) 0.4917(4) 0.064(2) Uani d U P D 0.488(16) D 2
H H43D 0.0758 0.0821 0.4704 0.077 Uiso calc U P R 0.488(16) D 2
H H43E 0.1701 0.0841 0.4736 0.077 Uiso calc U P R 0.488(16) D 2
C C44A 0.1115(10) 0.1620(7) 0.5111(5) 0.061(3) Uani d U P D 0.488(16) D 2
H H44C 0.1461 0.2011 0.4923 0.073 Uiso calc U P R 0.488(16) D 2
H H44D 0.0564 0.1815 0.5096 0.073 Uiso calc U P R 0.488(16) D 2
C C133 0.2292(3) 0.1319(3) 0.6621(2) 0.0630(13) Uani d . . . 1.0 . .
H H13J 0.2525 0.1264 0.6302 0.076 Uiso calc U . R 1.0 . .
H H13K 0.2079 0.0822 0.6779 0.076 Uiso calc U . R 1.0 . .
C C134 0.2905(3) 0.1570(3) 0.6925(2) 0.0635(13) Uani d . . . 1.0 . .
H H13L 0.344 0.1403 0.6832 0.076 Uiso calc U . R 1.0 . .
H H13M 0.2799 0.1374 0.727 0.076 Uiso calc U . R 1.0 . .
C C135 0.2807(3) 0.2436(3) 0.68071(18) 0.0572(12) Uani d . . . 1.0 . .
H H13N 0.3017 0.2682 0.7061 0.069 Uiso calc U . R 1.0 . .
H H13O 0.3066 0.2649 0.6494 0.069 Uiso calc U . R 1.0 . .
C C136 0.1924(3) 0.2520(3) 0.67901(17) 0.0548(11) Uani d . . . 1.0 . .
H H13P 0.1685 0.2484 0.7118 0.066 Uiso calc U . R 1.0 . .
H H13Q 0.177 0.3016 0.6596 0.066 Uiso calc U . R 1.0 . .
C C137 0.0351(3) 0.3553(3) 0.55459(19) 0.0621(12) Uani d . . . 1.0 . .
H H13R 0.016 0.3936 0.5739 0.075 Uiso calc U . R 1.0 . .
H H13S -0.0081 0.3201 0.5523 0.075 Uiso calc U . R 1.0 . .
C C138 0.0648(3) 0.3935(3) 0.50487(19) 0.0714(15) Uani d . . . 1.0 . .
H H13T 0.0643 0.3581 0.4817 0.086 Uiso calc U . R 1.0 . .
H H13U 0.0325 0.4394 0.4927 0.086 Uiso calc U . R 1.0 . .
C C139 0.1471(3) 0.4144(3) 0.51325(18) 0.0692(15) Uani d . . . 1.0 . .
H H13V 0.1481 0.4625 0.5259 0.083 Uiso calc U . R 1.0 . .
H H13W 0.1805 0.4193 0.4834 0.083 Uiso calc U . R 1.0 . .
C C140 0.1733(3) 0.3471(3) 0.55029(17) 0.0594(12) Uani d . . . 1.0 . .
H H14I 0.2023 0.309 0.5344 0.071 Uiso calc U . R 1.0 . .
H H14J 0.2084 0.364 0.5732 0.071 Uiso calc U . R 1.0 . .
Li Li3 0.3533(6) 0.1980(6) 0.0898(4) 0.070(2) Uani d U P D 0.525(4) E 1
C C145 0.2440(6) 0.0940(5) 0.1487(4) 0.072(2) Uani d U P D 0.525(4) E 1
H H14K 0.2418 0.0533 0.1292 0.086 Uiso calc U P R 0.525(4) E 1
H H14L 0.2888 0.0833 0.1703 0.086 Uiso calc U P R 0.525(4) E 1
C C146 0.1682(10) 0.1003(6) 0.1766(7) 0.071(2) Uani d U P D 0.525(4) E 1
H H14M 0.174 0.0765 0.2107 0.086 Uiso calc U P R 0.525(4) E 1
H H14N 0.1258 0.0743 0.1634 0.086 Uiso calc U P R 0.525(4) E 1
C C147 0.1487(7) 0.1851(6) 0.1723(4) 0.075(2) Uani d U P D 0.525(4) E 1
H H14O 0.0923 0.1952 0.1659 0.09 Uiso calc U P R 0.525(4) E 1
H H14P 0.1604 0.2028 0.2024 0.09 Uiso calc U P R 0.525(4) E 1
C C148 0.1964(6) 0.2232(5) 0.1334(4) 0.072(2) Uani d U P D 0.525(4) E 1
H H14Q 0.1626 0.2465 0.1068 0.086 Uiso calc U P R 0.525(4) E 1
H H14R 0.225 0.2645 0.1439 0.086 Uiso calc U P R 0.525(4) E 1
C C149 0.3412(7) 0.1203(6) 0.0083(4) 0.067(2) Uani d U P D 0.525(4) E 1
H H14S 0.3509 0.1681 -0.0148 0.08 Uiso calc U P R 0.525(4) E 1
H H14T 0.2837 0.1156 0.0148 0.08 Uiso calc U P R 0.525(4) E 1
C C150 0.3735(8) 0.0537(6) -0.0115(4) 0.071(2) Uani d U P D 0.525(4) E 1
H H15D 0.4184 0.0683 -0.0343 0.085 Uiso calc U P R 0.525(4) E 1
H H15E 0.3326 0.0306 -0.028 0.085 Uiso calc U P R 0.525(4) E 1
C C151 0.3998(8) -0.0008(6) 0.0333(4) 0.068(2) Uani d U P D 0.525(4) E 1
H H15F 0.3554 -0.0307 0.0499 0.082 Uiso calc U P R 0.525(4) E 1
H H15G 0.4423 -0.0359 0.0255 0.082 Uiso calc U P R 0.525(4) E 1
C C152 0.4288(9) 0.0533(7) 0.0630(5) 0.065(2) Uani d U P D 0.525(4) E 1
H H15H 0.4237 0.0313 0.0976 0.078 Uiso calc U P R 0.525(4) E 1
H H15I 0.4848 0.065 0.0546 0.078 Uiso calc U P R 0.525(4) E 1
C C153 0.3889(9) 0.3652(6) 0.0592(8) 0.064(2) Uani d U P D 0.525(4) E 1
H H15J 0.4449 0.358 0.0499 0.077 Uiso calc U P R 0.525(4) E 1
H H15K 0.3855 0.3746 0.0926 0.077 Uiso calc U P R 0.525(4) E 1
C C154 0.3522(11) 0.4318(7) 0.0253(9) 0.068(2) Uani d U P D 0.525(4) E 1
H H15L 0.3439 0.4766 0.0411 0.082 Uiso calc U P R 0.525(4) E 1
H H15M 0.3858 0.4463 -0.0042 0.082 Uiso calc U P R 0.525(4) E 1
C C155 0.2743(7) 0.4008(5) 0.0137(5) 0.071(2) Uani d U P D 0.525(4) E 1
H H15N 0.2325 0.4083 0.038 0.085 Uiso calc U P R 0.525(4) E 1
H H15O 0.2573 0.4253 -0.0185 0.085 Uiso calc U P R 0.525(4) E 1
C C156 0.2934(5) 0.3191(5) 0.0156(3) 0.0630(18) Uani d U P D 0.525(4) E 1
H H15P 0.2451 0.2885 0.0212 0.076 Uiso calc U P R 0.525(4) E 1
H H15Q 0.32 0.3106 -0.0148 0.076 Uiso calc U P R 0.525(4) E 1
C C157 0.5129(5) 0.2078(6) 0.1261(3) 0.073(2) Uani d U P D 0.525(4) E 1
H H15R 0.5384 0.1678 0.1104 0.088 Uiso calc U P R 0.525(4) E 1
H H15S 0.5179 0.2575 0.1043 0.088 Uiso calc U P R 0.525(4) E 1
C C158 0.5470(6) 0.2099(7) 0.1699(4) 0.078(2) Uani d U P D 0.525(4) E 1
H H58X 0.5475 0.2627 0.1761 0.094 Uiso calc U P R 0.525(4) E 1
H H58Y 0.6017 0.1895 0.1699 0.094 Uiso calc U P R 0.525(4) E 1
C C159 0.4974(6) 0.1618(7) 0.2065(4) 0.088(2) Uani d U P D 0.525(4) E 1
H H15T 0.5173 0.1084 0.2118 0.105 Uiso calc U P R 0.525(4) E 1
H H15U 0.4973 0.1805 0.2374 0.105 Uiso calc U P R 0.525(4) E 1
C C160 0.4177(5) 0.1667(8) 0.1877(3) 0.087(2) Uani d U P D 0.525(4) E 1
H H16C 0.3923 0.1165 0.1949 0.104 Uiso calc U P R 0.525(4) E 1
H H16D 0.3846 0.204 0.2019 0.104 Uiso calc U P R 0.525(4) E 1
O O17 0.2512(4) 0.1718(4) 0.1167(3) 0.0650(16) Uani d U P D 0.525(4) E 1
O O18 0.3808(5) 0.1208(4) 0.0521(3) 0.0661(17) Uani d U P D 0.525(4) E 1
O O19 0.3453(4) 0.2993(4) 0.0552(3) 0.0645(16) Uani d U P D 0.525(4) E 1
O O20 0.4287(4) 0.1905(5) 0.1386(2) 0.0729(17) Uani d U P D 0.525(4) E 1
Li Li3A 0.3554(6) 0.2122(6) 0.1032(5) 0.072(2) Uani d U P D 0.475(4) E 2
C C45A 0.2223(7) 0.1002(6) 0.1285(4) 0.073(2) Uani d U P D 0.475(4) E 2
H H45A 0.1914 0.1099 0.0991 0.088 Uiso calc U P R 0.475(4) E 2
H H45B 0.2604 0.0578 0.1266 0.088 Uiso calc U P R 0.475(4) E 2
C C46A 0.1700(12) 0.0840(7) 0.1730(7) 0.070(2) Uani d U P D 0.475(4) E 2
H H46A 0.1955 0.0472 0.1985 0.084 Uiso calc U P R 0.475(4) E 2
H H46B 0.1191 0.0634 0.1661 0.084 Uiso calc U P R 0.475(4) E 2
C C47A 0.1581(8) 0.1617(7) 0.1881(4) 0.071(2) Uani d U P D 0.475(4) E 2
H H47A 0.1015 0.1756 0.1892 0.085 Uiso calc U P R 0.475(4) E 2
H H47B 0.179 0.1604 0.2204 0.085 Uiso calc U P R 0.475(4) E 2
C C48A 0.1996(8) 0.2154(6) 0.1534(5) 0.084(2) Uani d U P D 0.475(4) E 2
H H48D 0.2194 0.2571 0.1682 0.101 Uiso calc U P R 0.475(4) E 2
H H48E 0.1652 0.2376 0.1269 0.101 Uiso calc U P R 0.475(4) E 2
C C49A 0.3456(9) 0.1504(8) 0.0157(4) 0.075(2) Uani d U P D 0.475(4) E 2
H H49D 0.3621 0.1968 -0.0069 0.09 Uiso calc U P R 0.475(4) E 2
H H49E 0.288 0.1538 0.022 0.09 Uiso calc U P R 0.475(4) E 2
C C50A 0.3666(9) 0.0814(7) -0.0046(4) 0.072(2) Uani d U P D 0.475(4) E 2
H H50C 0.4124 0.0903 -0.0274 0.087 Uiso calc U P R 0.475(4) E 2
H H50D 0.3218 0.065 -0.0213 0.087 Uiso calc U P R 0.475(4) E 2
C C51A 0.3865(10) 0.0223(7) 0.0396(5) 0.073(2) Uani d U P D 0.475(4) E 2
H H51A 0.3385 -0.0013 0.0562 0.087 Uiso calc U P R 0.475(4) E 2
H H51B 0.4226 -0.0181 0.0311 0.087 Uiso calc U P R 0.475(4) E 2
C C52A 0.4257(10) 0.0702(8) 0.0697(6) 0.071(2) Uani d U P D 0.475(4) E 2
H H52A 0.4201 0.0474 0.1041 0.085 Uiso calc U P R 0.475(4) E 2
H H52B 0.4825 0.0748 0.0606 0.085 Uiso calc U P R 0.475(4) E 2
C C53A 0.3815(10) 0.3763(7) 0.0606(9) 0.063(2) Uani d U P D 0.475(4) E 2
H H53A 0.431 0.3572 0.047 0.076 Uiso calc U P R 0.475(4) E 2
H H53B 0.3939 0.4001 0.0883 0.076 Uiso calc U P R 0.475(4) E 2
C C54A 0.3401(13) 0.4338(8) 0.0225(10) 0.067(2) Uani d U P D 0.475(4) E 2
H H54A 0.3114 0.4736 0.0369 0.081 Uiso calc U P R 0.475(4) E 2
H H54B 0.3778 0.4582 -0.0028 0.081 Uiso calc U P R 0.475(4) E 2
C C55A 0.2839(8) 0.3829(7) 0.0030(4) 0.066(2) Uani d U P D 0.475(4) E 2
H H55A 0.2394 0.4125 -0.0131 0.079 Uiso calc U P R 0.475(4) E 2
H H55B 0.3112 0.3536 -0.0196 0.079 Uiso calc U P R 0.475(4) E 2
C C56A 0.2575(5) 0.3327(6) 0.0481(4) 0.065(2) Uani d U P D 0.475(4) E 2
H H56A 0.2178 0.3593 0.066 0.078 Uiso calc U P R 0.475(4) E 2
H H56B 0.2342 0.2858 0.0412 0.078 Uiso calc U P R 0.475(4) E 2
C C57A 0.5070(7) 0.1674(8) 0.1470(5) 0.089(2) Uani d U P D 0.475(4) E 2
H H57A 0.4879 0.115 0.1493 0.107 Uiso calc U P R 0.475(4) E 2
H H57B 0.5417 0.1798 0.1179 0.107 Uiso calc U P R 0.475(4) E 2
C C58A 0.5478(6) 0.1736(8) 0.1879(4) 0.077(2) Uani d U P D 0.475(4) E 2
H H58A 0.5961 0.2034 0.1787 0.093 Uiso calc U P R 0.475(4) E 2
H H58B 0.5634 0.1224 0.2051 0.093 Uiso calc U P R 0.475(4) E 2
C C59A 0.4956(5) 0.2120(6) 0.2190(3) 0.0652(19) Uani d U P D 0.475(4) E 2
H H59A 0.48 0.1761 0.2485 0.078 Uiso calc U P R 0.475(4) E 2
H H59B 0.5228 0.2552 0.2283 0.078 Uiso calc U P R 0.475(4) E 2
C C60A 0.4266(6) 0.2392(7) 0.1916(3) 0.075(2) Uani d U P D 0.475(4) E 2
H H60A 0.3789 0.2135 0.207 0.09 Uiso calc U P R 0.475(4) E 2
H H60B 0.4191 0.2948 0.1899 0.09 Uiso calc U P R 0.475(4) E 2
O O17A 0.2637(5) 0.1722(5) 0.1362(3) 0.0772(19) Uani d U P D 0.475(4) E 2
O O18A 0.3868(6) 0.1434(5) 0.0603(3) 0.0718(19) Uani d U P D 0.475(4) E 2
O O19A 0.3270(4) 0.3147(4) 0.0753(3) 0.0621(17) Uani d U P D 0.475(4) E 2
O O20A 0.4398(5) 0.2224(5) 0.1450(3) 0.0827(18) Uani d U P D 0.475(4) E 2
Li Li4 0.5866(7) 0.3335(7) 0.4034(4) 0.0596(18) Uani d U P D 0.505(2) F 1
C C165 0.5325(5) 0.3460(7) 0.3045(3) 0.067(2) Uani d U P D 0.505(2) F 1
H H16E 0.5689 0.3024 0.3023 0.081 Uiso calc U P R 0.505(2) F 1
H H16F 0.5583 0.3935 0.2888 0.081 Uiso calc U P R 0.505(2) F 1
C C166 0.4563(5) 0.3366(7) 0.2813(4) 0.073(2) Uani d U P D 0.505(2) F 1
H H16G 0.4632 0.3015 0.258 0.088 Uiso calc U P R 0.505(2) F 1
H H16H 0.4356 0.3863 0.2646 0.088 Uiso calc U P R 0.505(2) F 1
C C167 0.4012(6) 0.3030(7) 0.3237(4) 0.067(2) Uani d U P D 0.505(2) F 1
H H16I 0.3452 0.3145 0.3164 0.08 Uiso calc U P R 0.505(2) F 1
H H16J 0.4092 0.2473 0.333 0.08 Uiso calc U P R 0.505(2) F 1
C C168 0.4276(5) 0.3445(6) 0.3615(4) 0.0638(19) Uani d U P D 0.505(2) F 1
H H16K 0.4031 0.396 0.3578 0.077 Uiso calc U P R 0.505(2) F 1
H H16L 0.4135 0.3161 0.394 0.077 Uiso calc U P R 0.505(2) F 1
C C169 0.7218(10) 0.2485(8) 0.3650(8) 0.060(2) Uani d U P D 0.505(2) F 1
H H16M 0.6859 0.2213 0.3475 0.072 Uiso calc U P R 0.505(2) F 1
H H16N 0.7328 0.2158 0.3962 0.072 Uiso calc U P R 0.505(2) F 1
C C170 0.7963(6) 0.2665(6) 0.3363(4) 0.0685(18) Uani d U P D 0.505(2) F 1
H H17A 0.8043 0.2328 0.3122 0.082 Uiso calc U P R 0.505(2) F 1
H H17B 0.842 0.2607 0.3572 0.082 Uiso calc U P R 0.505(2) F 1
C C171 0.7846(8) 0.3499(6) 0.3117(4) 0.065(2) Uani d U P D 0.505(2) F 1
H H17C 0.8354 0.3764 0.3058 0.077 Uiso calc U P R 0.505(2) F 1
H H17D 0.7579 0.3537 0.2809 0.077 Uiso calc U P R 0.505(2) F 1
C C172 0.7343(6) 0.3810(5) 0.3477(4) 0.065(2) Uani d U P D 0.505(2) F 1
H H17E 0.7671 0.4007 0.3706 0.078 Uiso calc U P R 0.505(2) F 1
H H17F 0.7004 0.4231 0.3317 0.078 Uiso calc U P R 0.505(2) F 1
C C173 0.6127(6) 0.2077(5) 0.4848(4) 0.067(2) Uani d U P D 0.505(2) F 1
H H17G 0.5901 0.2201 0.5152 0.08 Uiso calc U P R 0.505(2) F 1
H H17H 0.6667 0.2276 0.4795 0.08 Uiso calc U P R 0.505(2) F 1
C C174 0.6133(6) 0.1213(6) 0.4860(4) 0.0663(18) Uani d U P D 0.505(2) F 1
H H17I 0.6522 0.1058 0.4624 0.08 Uiso calc U P R 0.505(2) F 1
H H17J 0.6236 0.0923 0.5184 0.08 Uiso calc U P R 0.505(2) F 1
C C175 0.5307(5) 0.1121(5) 0.4721(3) 0.0604(19) Uani d U P D 0.505(2) F 1
H H17K 0.5264 0.0654 0.4581 0.072 Uiso calc U P R 0.505(2) F 1
H H17L 0.4941 0.1085 0.5005 0.072 Uiso calc U P R 0.505(2) F 1
C C176 0.5123(5) 0.1807(5) 0.4362(4) 0.064(2) Uani d U P D 0.505(2) F 1
H H17M 0.5218 0.1704 0.4032 0.077 Uiso calc U P R 0.505(2) F 1
H H17N 0.4566 0.1968 0.44 0.077 Uiso calc U P R 0.505(2) F 1
C C177 0.5378(6) 0.4567(7) 0.4570(4) 0.075(2) Uani d U P D 0.505(2) F 1
H H17O 0.4887 0.4279 0.458 0.09 Uiso calc U P R 0.505(2) F 1
H H17P 0.5285 0.5089 0.439 0.09 Uiso calc U P R 0.505(2) F 1
C C178 0.5615(6) 0.4595(6) 0.5058(3) 0.070(2) Uani d U P D 0.505(2) F 1
H H78X 0.5288 0.4254 0.5298 0.084 Uiso calc U P R 0.505(2) F 1
H H78Y 0.5559 0.512 0.5125 0.084 Uiso calc U P R 0.505(2) F 1
C C179 0.6444(11) 0.4339(11) 0.5075(5) 0.069(2) Uani d U P D 0.505(2) F 1
H H17Q 0.6494 0.3819 0.5265 0.083 Uiso calc U P R 0.505(2) F 1
H H17R 0.6762 0.4687 0.5222 0.083 Uiso calc U P R 0.505(2) F 1
C C180 0.6711(6) 0.4350(7) 0.4565(4) 0.0676(18) Uani d U P D 0.505(2) F 1
H H18A 0.6922 0.4853 0.4417 0.081 Uiso calc U P R 0.505(2) F 1
H H18B 0.7121 0.3953 0.4542 0.081 Uiso calc U P R 0.505(2) F 1
O O21 0.5112(4) 0.3489(5) 0.3543(2) 0.0574(15) Uani d U P D 0.505(2) F 1
O O22 0.6870(3) 0.3194(4) 0.3724(2) 0.0597(13) Uani d U P D 0.505(2) F 1
O O23 0.5644(3) 0.2394(3) 0.4452(2) 0.0610(13) Uani d U P D 0.505(2) F 1
O O24 0.6007(4) 0.4195(4) 0.4340(2) 0.0631(13) Uani d U P D 0.505(2) F 1
Li Li4A 0.6342(7) 0.2723(7) 0.4113(4) 0.0610(19) Uani d U P D 0.495(2) F 2
C C65A 0.4784(5) 0.2386(5) 0.3744(4) 0.070(2) Uani d U P D 0.495(2) F 2
H H65A 0.4495 0.2203 0.4053 0.084 Uiso calc U P R 0.495(2) F 2
H H65B 0.5034 0.1943 0.3628 0.084 Uiso calc U P R 0.495(2) F 2
C C66A 0.4231(7) 0.2805(6) 0.3379(5) 0.069(2) Uani d U P D 0.495(2) F 2
H H66A 0.3677 0.2734 0.3496 0.083 Uiso calc U P R 0.495(2) F 2
H H66B 0.43 0.2617 0.3071 0.083 Uiso calc U P R 0.495(2) F 2
C C67A 0.4448(6) 0.3639(6) 0.3314(4) 0.0710(19) Uani d U P D 0.495(2) F 2
H H67A 0.4706 0.3811 0.2995 0.085 Uiso calc U P R 0.495(2) F 2
H H67B 0.3976 0.3964 0.3348 0.085 Uiso calc U P R 0.495(2) F 2
C C68A 0.4993(7) 0.3664(6) 0.3698(5) 0.068(2) Uani d U P D 0.495(2) F 2
H H68A 0.539 0.406 0.3592 0.081 Uiso calc U P R 0.495(2) F 2
H H68B 0.4703 0.3784 0.3986 0.081 Uiso calc U P R 0.495(2) F 2
C C69A 0.7037(6) 0.2734(5) 0.3142(3) 0.0595(17) Uani d U P D 0.495(2) F 2
H H69D 0.6467 0.2742 0.3082 0.071 Uiso calc U P R 0.495(2) F 2
H H69E 0.7305 0.2348 0.2978 0.071 Uiso calc U P R 0.495(2) F 2
C C70A 0.7379(6) 0.3501(5) 0.2974(4) 0.0586(19) Uani d U P D 0.495(2) F 2
H H70A 0.7004 0.3911 0.3033 0.07 Uiso calc U P R 0.495(2) F 2
H H70B 0.7532 0.3578 0.2628 0.07 Uiso calc U P R 0.495(2) F 2
C C71A 0.8110(6) 0.3471(7) 0.3287(4) 0.063(2) Uani d U P D 0.495(2) F 2
H H71D 0.8598 0.3389 0.3099 0.076 Uiso calc U P R 0.495(2) F 2
H H71E 0.8153 0.3949 0.3414 0.076 Uiso calc U P R 0.495(2) F 2
C C72A 0.7969(5) 0.2811(6) 0.3687(4) 0.0626(18) Uani d U P D 0.495(2) F 2
H H72C 0.8344 0.2388 0.3655 0.075 Uiso calc U P R 0.495(2) F 2
H H72D 0.8038 0.2964 0.4002 0.075 Uiso calc U P R 0.495(2) F 2
C C73A 0.6897(6) 0.1178(5) 0.4534(4) 0.064(2) Uani d U P D 0.495(2) F 2
H H73A 0.743 0.1349 0.4586 0.077 Uiso calc U P R 0.495(2) F 2
H H73B 0.6901 0.1016 0.4217 0.077 Uiso calc U P R 0.495(2) F 2
C C74A 0.6660(6) 0.0526(5) 0.4927(4) 0.064(2) Uani d U P D 0.495(2) F 2
H H74A 0.6739 0.003 0.482 0.077 Uiso calc U P R 0.495(2) F 2
H H74B 0.6961 0.0522 0.5219 0.077 Uiso calc U P R 0.495(2) F 2
C C75A 0.5811(6) 0.0693(6) 0.5013(4) 0.071(2) Uani d U P D 0.495(2) F 2
H H75A 0.563 0.0458 0.5341 0.085 Uiso calc U P R 0.495(2) F 2
H H75B 0.5484 0.0513 0.4776 0.085 Uiso calc U P R 0.495(2) F 2
C C76A 0.5790(6) 0.1539(6) 0.4950(4) 0.0692(19) Uani d U P D 0.495(2) F 2
H H76D 0.5253 0.1744 0.4877 0.083 Uiso calc U P R 0.495(2) F 2
H H76E 0.5961 0.171 0.5242 0.083 Uiso calc U P R 0.495(2) F 2
C C77A 0.6939(6) 0.4273(5) 0.4246(4) 0.0623(19) Uani d U P D 0.495(2) F 2
H H77D 0.6828 0.4453 0.3903 0.075 Uiso calc U P R 0.495(2) F 2
H H77E 0.7516 0.4218 0.4279 0.075 Uiso calc U P R 0.495(2) F 2
C C78A 0.6602(7) 0.4812(6) 0.4544(4) 0.0664(19) Uani d U P D 0.495(2) F 2
H H78Q 0.6966 0.5231 0.4555 0.08 Uiso calc U P R 0.495(2) F 2
H H78W 0.6091 0.5028 0.4425 0.08 Uiso calc U P R 0.495(2) F 2
C C92A 0.6506(12) 0.4316(10) 0.5019(5) 0.070(2) Uani d U P D 0.495(2) F 2
H H92A 0.6107 0.4531 0.5224 0.084 Uiso calc U P R 0.495(2) F 2
H H92B 0.7011 0.4246 0.5186 0.084 Uiso calc U P R 0.495(2) F 2
C C93A 0.6240(6) 0.3577(6) 0.4904(3) 0.0669(19) Uani d U P D 0.495(2) F 2
H H93A 0.6444 0.3141 0.5137 0.08 Uiso calc U P R 0.495(2) F 2
H H93B 0.5658 0.356 0.4913 0.08 Uiso calc U P R 0.495(2) F 2
O O21A 0.5368(4) 0.2928(4) 0.3806(3) 0.0645(14) Uani d U P D 0.495(2) F 2
O O22A 0.7174(7) 0.2576(6) 0.3652(5) 0.0605(16) Uani d U P D 0.495(2) F 2
O O23A 0.6333(4) 0.1779(4) 0.4549(3) 0.0682(15) Uani d U P D 0.495(2) F 2
O O24A 0.6559(4) 0.3555(4) 0.4425(2) 0.0624(14) Uani d U P D 0.495(2) F 2
Li Li1 0.8365(5) 0.2903(5) 0.9127(3) 0.067(2) Uani d . . D 1.0 . .
Li Li2 0.1000(4) 0.2088(4) 0.6042(3) 0.0561(18) Uani d . . D 1.0 . .
N N1 0.9284(2) 0.03771(18) 0.16038(12) 0.0448(8) Uani d . . . 1.0 . .
N N2 0.88065(19) 0.17242(18) 0.15925(12) 0.0414(7) Uani d . . . 1.0 . .
N N3 0.19371(19) 0.46296(18) 0.35036(12) 0.0419(8) Uani d . . . 1.0 . .
N N4 0.13345(19) 0.33639(19) 0.34852(12) 0.0420(8) Uani d . . . 1.0 . .
N N5 0.61458(19) 0.17138(19) 0.64900(13) 0.0456(8) Uani d . . . 1.0 . .
N N6 0.67660(19) 0.04125(19) 0.64972(14) 0.0489(9) Uani d . . . 1.0 . .
N N7 0.39118(19) 0.45890(19) 0.85892(13) 0.0477(8) Uani d . . . 1.0 . .
N N8 0.35625(18) 0.32488(18) 0.85366(12) 0.0427(8) Uani d . . . 1.0 . .
O O1 1.02594(18) 0.00589(16) 0.11097(11) 0.0537(7) Uani d . . . 1.0 . .
O O2 0.92767(16) 0.27289(15) 0.10737(10) 0.0473(7) Uani d . . . 1.0 . .
O O3 0.28845(16) 0.47903(16) 0.40099(10) 0.0486(7) Uani d . . . 1.0 . .
O O4 0.16475(16) 0.22864(15) 0.39918(10) 0.0477(7) Uani d . . . 1.0 . .
O O5 0.65631(15) 0.27676(15) 0.59955(10) 0.0456(7) Uani d . . . 1.0 . .
O O6 0.77790(16) 0.01938(16) 0.59998(12) 0.0552(8) Uani d . . . 1.0 . .
O O7 0.47339(17) 0.48823(17) 0.91270(12) 0.0558(8) Uani d . . . 1.0 . .
O O8 0.40283(16) 0.22203(15) 0.90319(10) 0.0482(7) Uani d . . . 1.0 . .
O O9 0.74027(19) 0.3200(2) 0.88198(13) 0.0655(9) Uani d . . . 1.0 . .
O O14 0.16766(17) 0.18958(18) 0.65687(12) 0.0568(8) Uani d . . . 1.0 . .
O O15 0.10311(18) 0.31434(18) 0.57519(11) 0.0573(8) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N2 . 1.564(5) ?
B1 N1 . 1.574(6) ?
B1 C1 . 1.654(6) ?
B1 C7 . 1.655(6) ?
B2 C18 . 1.485(7) ?
B2 C17 . 1.492(6) ?
B2 C23 . 1.572(6) ?
B3 N3 . 1.571(6) ?
B3 N4 . 1.579(6) ?
B3 C35 . 1.643(7) ?
B3 C29 . 1.650(6) ?
B4 C45 . 1.486(6) ?
B4 C46 . 1.494(6) ?
B4 C51 . 1.569(6) ?
B5 C74 . 1.484(6) ?
B5 C73 . 1.490(7) ?
B5 C79 . 1.566(10) ?
B5 C79A . 1.623(8) ?
B6 N6 . 1.586(6) ?
B6 N5 . 1.588(6) ?
B6 C63 . 1.642(7) ?
B6 C57 . 1.644(8) ?
B7 N8 . 1.572(5) ?
B7 N7 . 1.582(6) ?
B7 C85 . 1.634(11) ?
B7 C91 . 1.654(6) ?
B7 C85A . 1.661(8) ?
B8 C101 . 1.486(7) ?
B8 C102 . 1.499(7) ?
B8 C107 . 1.571(7) ?
C1 C2 . 1.404(6) ?
C1 C6 . 1.404(6) ?
C2 C3 . 1.380(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.388(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.382(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.384(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.403(6) ?
C7 C12 . 1.406(6) ?
C8 C9 . 1.390(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.379(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.390(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.524(6) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 N1 . 1.498(5) ?
C14 C16 . 1.522(6) ?
C14 C15 . 1.536(6) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 O1 . 1.437(5) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 N1 . 1.358(5) ?
C17 O1 . 1.399(5) ?
C18 N2 . 1.356(5) ?
C18 O2 . 1.388(5) ?
C19 N2 . 1.486(5) ?
C19 C20 . 1.515(6) ?
C19 C22 . 1.515(6) ?
C19 C21 . 1.533(6) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 O2 . 1.423(5) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C28 . 1.403(6) ?
C23 C24 . 1.407(7) ?
C24 C25 . 1.393(6) ?
C24 H24 . 0.95 ?
C25 C26 . 1.370(7) ?
C25 H25 . 0.95 ?
C26 C27 . 1.379(7) ?
C26 H26 . 0.95 ?
C27 C28 . 1.384(6) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C34 . 1.395(6) ?
C29 C30 . 1.410(6) ?
C30 C31 . 1.390(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.375(7) ?
C31 H31 . 0.95 ?
C32 C33 . 1.384(7) ?
C32 H32 . 0.95 ?
C33 C34 . 1.392(7) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C40 . 1.401(6) ?
C35 C36 . 1.409(6) ?
C36 C37 . 1.391(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.373(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.389(7) ?
C38 H38 . 0.95 ?
C39 C40 . 1.378(6) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C42 . 1.519(6) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 N3 . 1.492(5) ?
C42 C44 . 1.520(6) ?
C42 C43 . 1.533(6) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 O3 . 1.437(5) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 N3 . 1.365(5) ?
C45 O3 . 1.401(5) ?
C46 N4 . 1.361(5) ?
C46 O4 . 1.382(5) ?
C47 N4 . 1.483(5) ?
C47 C49 . 1.513(6) ?
C47 C50 . 1.513(6) ?
C47 C48 . 1.528(6) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 O4 . 1.438(5) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.412(6) ?
C51 C56 . 1.412(6) ?
C52 C53 . 1.386(6) ?
C52 H52 . 0.95 ?
C53 C54 . 1.374(7) ?
C53 H53 . 0.95 ?
C54 C55 . 1.374(7) ?
C54 H54 . 0.95 ?
C55 C56 . 1.377(7) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C57 C62 . 1.392(7) ?
C57 C58 . 1.408(7) ?
C58 C59 . 1.380(8) ?
C58 H58 . 0.95 ?
C59 C60 . 1.382(8) ?
C59 H59 . 0.95 ?
C60 C61 . 1.384(8) ?
C60 H60 . 0.95 ?
C61 C62 . 1.392(8) ?
C61 H61 . 0.95 ?
C62 H62 . 0.95 ?
C63 C64 . 1.400(6) ?
C63 C68 . 1.409(7) ?
C64 C65 . 1.381(7) ?
C64 H64 . 0.95 ?
C65 C66 . 1.385(8) ?
C65 H65 . 0.95 ?
C66 C67 . 1.403(7) ?
C66 H66 . 0.95 ?
C67 C68 . 1.373(7) ?
C67 H67 . 0.95 ?
C68 H68 . 0.95 ?
C69 C70 . 1.515(6) ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 N5 . 1.488(6) ?
C70 C72 . 1.507(6) ?
C70 C71 . 1.552(7) ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 O5 . 1.431(5) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 N5 . 1.348(5) ?
C73 O5 . 1.389(5) ?
C74 N6 . 1.358(5) ?
C74 O6 . 1.387(5) ?
C75 N6 . 1.495(5) ?
C75 C78 . 1.525(6) ?
C75 C76 . 1.529(7) ?
C75 C77 . 1.533(7) ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C78 O6 . 1.441(5) ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 C84 . 1.425(12) ?
C79 C80 . 1.435(14) ?
C80 C81 . 1.397(12) ?
C80 H80 . 0.95 ?
C81 C82 . 1.372(13) ?
C81 H81 . 0.95 ?
C82 C83 . 1.367(15) ?
C82 H82 . 0.95 ?
C83 C84 . 1.372(11) ?
C83 H83 . 0.95 ?
C84 H84 . 0.95 ?
C79A C80A . 1.39 ?
C79A C84A . 1.39 ?
C80A C81A . 1.39 ?
C80A H80A . 0.95 ?
C81A C82A . 1.39 ?
C81A H81A . 0.95 ?
C82A C83A . 1.39 ?
C82A H82A . 0.95 ?
C83A C84A . 1.39 ?
C83A H83A . 0.95 ?
C84A H84A . 0.95 ?
C85 C90 . 1.406(11) ?
C85 C86 . 1.412(11) ?
C86 C87 . 1.381(12) ?
C86 H86 . 0.95 ?
C87 C88 . 1.406(12) ?
C87 H87 . 0.95 ?
C88 C89 . 1.400(12) ?
C88 H88 . 0.95 ?
C89 C90 . 1.396(11) ?
C89 H89 . 0.95 ?
C90 H90 . 0.95 ?
C85A C86A . 1.39 ?
C85A C90A . 1.39 ?
C86A C87A . 1.39 ?
C86A H86A . 0.95 ?
C87A C88A . 1.39 ?
C87A H87A . 0.95 ?
C88A C89A . 1.39 ?
C88A H88A . 0.95 ?
C89A C90A . 1.39 ?
C89A H89A . 0.95 ?
C90A H90A . 0.95 ?
C91 C92 . 1.389(6) ?
C91 C96 . 1.414(6) ?
C92 C93 . 1.388(6) ?
C92 H92 . 0.95 ?
C93 C94 . 1.403(6) ?
C93 H93 . 0.95 ?
C94 C95 . 1.379(6) ?
C94 H94 . 0.95 ?
C95 C96 . 1.374(6) ?
C95 H95 . 0.95 ?
C96 H96 . 0.95 ?
C97 C99 . 1.515(6) ?
C97 H97A . 0.98 ?
C97 H97B . 0.98 ?
C97 H97C . 0.98 ?
C98 C99 . 1.535(7) ?
C98 H98A . 0.98 ?
C98 H98B . 0.98 ?
C98 H98C . 0.98 ?
C99 N7 . 1.491(5) ?
C99 C100 . 1.525(6) ?
C100 O7 . 1.425(5) ?
C100 H10A . 0.99 ?
C100 H10B . 0.99 ?
C101 N7 . 1.350(5) ?
C101 O7 . 1.389(5) ?
C102 N8 . 1.364(5) ?
C102 O8 . 1.381(5) ?
C103 N8 . 1.495(5) ?
C103 C106 . 1.511(5) ?
C103 C105 . 1.522(6) ?
C103 C104 . 1.534(6) ?
C104 H10C . 0.98 ?
C104 H10D . 0.98 ?
C104 H10E . 0.98 ?
C105 H10F . 0.98 ?
C105 H10G . 0.98 ?
C105 H10H . 0.98 ?
C106 O8 . 1.431(5) ?
C106 H10I . 0.99 ?
C106 H10J . 0.99 ?
C107 C112 . 1.404(7) ?
C107 C108 . 1.416(7) ?
C108 C109 . 1.377(7) ?
C108 H108 . 0.95 ?
C109 C110 . 1.381(8) ?
C109 H109 . 0.95 ?
C110 C111 . 1.382(8) ?
C110 H110 . 0.95 ?
C111 C112 . 1.399(7) ?
C111 H111 . 0.95 ?
C112 H112 . 0.95 ?
C113 O9 . 1.440(7) ?
C113 C114 . 1.490(8) ?
C113 H11A . 0.99 ?
C113 H11B . 0.99 ?
C114 C115 . 1.489(9) ?
C114 H11C . 0.99 ?
C114 H11D . 0.99 ?
C115 C116 . 1.507(8) ?
C115 H11E . 0.99 ?
C115 H11F . 0.99 ?
C116 O9 . 1.424(6) ?
C116 H11G . 0.99 ?
C116 H11H . 0.99 ?
O10 C120 . 1.435(5) ?
O10 C117 . 1.440(5) ?
O10 Li1 . 1.930(9) ?
C117 C118 . 1.484(6) ?
C117 H11I . 0.99 ?
C117 H11J . 0.99 ?
C118 C119 . 1.517(6) ?
C118 H11K . 0.99 ?
C118 H11L . 0.99 ?
C119 C120 . 1.499(6) ?
C119 H11M . 0.99 ?
C119 H11N . 0.99 ?
C120 H12A . 0.99 ?
C120 H12B . 0.99 ?
O11 C124 . 1.434(8) ?
O11 C121 . 1.449(9) ?
O11 Li1 . 1.900(12) ?
C121 C122 . 1.419(9) ?
C121 H12C . 0.99 ?
C121 H12D . 0.99 ?
C122 C123 . 1.502(9) ?
C122 H12E . 0.99 ?
C122 H12F . 0.99 ?
C123 C124 . 1.491(9) ?
C123 H12G . 0.99 ?
C123 H12H . 0.99 ?
C124 H12I . 0.99 ?
C124 H12J . 0.99 ?
O11A C24A . 1.441(11) ?
O11A C21A . 1.467(11) ?
O11A Li1 . 1.936(11) ?
C21A C22A . 1.348(12) ?
C21A H21D . 0.99 ?
C21A H21E . 0.99 ?
C22A C23A . 1.489(11) ?
C22A H22C . 0.99 ?
C22A H22D . 0.99 ?
C23A C24A . 1.502(12) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
O12 C125 . 1.449(8) ?
O12 C128 . 1.455(9) ?
O12 Li1 . 1.869(10) ?
C125 C126 . 1.492(9) ?
C125 H12K . 0.99 ?
C125 H12L . 0.99 ?
C126 C127 . 1.521(8) ?
C126 H12M . 0.99 ?
C126 H12N . 0.99 ?
C127 C128 . 1.502(10) ?
C127 H12O . 0.99 ?
C127 H12P . 0.99 ?
C128 H12Q . 0.99 ?
C128 H12R . 0.99 ?
O12A C25A . 1.436(15) ?
O12A C28A . 1.454(16) ?
O12A Li1 . 2.07(2) ?
C25A C26A . 1.487(15) ?
C25A H25A . 0.99 ?
C25A H25B . 0.99 ?
C26A C27A . 1.505(15) ?
C26A H26A . 0.99 ?
C26A H26B . 0.99 ?
C27A C28A . 1.521(16) ?
C27A H27A . 0.99 ?
C27A H27B . 0.99 ?
C28A H28A . 0.99 ?
C28A H28B . 0.99 ?
O13 C132 . 1.440(9) ?
O13 C129 . 1.447(9) ?
O13 Li2 . 1.904(15) ?
C129 C130 . 1.464(9) ?
C129 H12S . 0.99 ?
C129 H12T . 0.99 ?
C130 C131 . 1.510(9) ?
C130 H13D . 0.99 ?
C130 H13E . 0.99 ?
C131 C132 . 1.490(9) ?
C131 H13F . 0.99 ?
C131 H13G . 0.99 ?
C132 H13H . 0.99 ?
C132 H13I . 0.99 ?
O13A C32A . 1.433(7) ?
O13A C29A . 1.445(8) ?
O13A Li2 . 1.916(9) ?
C29A C30A . 1.515(8) ?
C29A H29A . 0.99 ?
C29A H29B . 0.99 ?
C30A C31A . 1.534(8) ?
C30A H30A . 0.99 ?
C30A H30B . 0.99 ?
C31A C32A . 1.465(8) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
O16 C141 . 1.436(10) ?
O16 C144 . 1.438(10) ?
O16 Li2 . 1.922(11) ?
C141 C142 . 1.508(11) ?
C141 H14A . 0.99 ?
C141 H14B . 0.99 ?
C142 C143 . 1.489(11) ?
C142 H14C . 0.99 ?
C142 H14D . 0.99 ?
C143 C144 . 1.534(11) ?
C143 H14E . 0.99 ?
C143 H14F . 0.99 ?
C144 H14G . 0.99 ?
C144 H14H . 0.99 ?
O16A C41A . 1.442(10) ?
O16A C44A . 1.443(11) ?
O16A Li2 . 1.927(11) ?
C41A C42A . 1.505(11) ?
C41A H41D . 0.99 ?
C41A H41E . 0.99 ?
C42A C43A . 1.491(11) ?
C42A H42A . 0.99 ?
C42A H42B . 0.99 ?
C43A C44A . 1.535(11) ?
C43A H43D . 0.99 ?
C43A H43E . 0.99 ?
C44A H44C . 0.99 ?
C44A H44D . 0.99 ?
C133 O14 . 1.442(6) ?
C133 C134 . 1.504(7) ?
C133 H13J . 0.99 ?
C133 H13K . 0.99 ?
C134 C135 . 1.528(6) ?
C134 H13L . 0.99 ?
C134 H13M . 0.99 ?
C135 C136 . 1.507(6) ?
C135 H13N . 0.99 ?
C135 H13O . 0.99 ?
C136 O14 . 1.452(5) ?
C136 H13P . 0.99 ?
C136 H13Q . 0.99 ?
C137 O15 . 1.439(6) ?
C137 C138 . 1.523(7) ?
C137 H13R . 0.99 ?
C137 H13S . 0.99 ?
C138 C139 . 1.498(8) ?
C138 H13T . 0.99 ?
C138 H13U . 0.99 ?
C139 C140 . 1.516(7) ?
C139 H13V . 0.99 ?
C139 H13W . 0.99 ?
C140 O15 . 1.445(5) ?
C140 H14I . 0.99 ?
C140 H14J . 0.99 ?
Li3 O19 . 1.901(9) ?
Li3 O17 . 1.903(10) ?
Li3 O20 . 1.909(11) ?
Li3 O18 . 1.926(12) ?
C145 C146 . 1.497(10) ?
C145 O17 . 1.520(8) ?
C145 H14K . 0.99 ?
C145 H14L . 0.99 ?
C146 C147 . 1.526(10) ?
C146 H14M . 0.99 ?
C146 H14N . 0.99 ?
C147 C148 . 1.423(10) ?
C147 H14O . 0.99 ?
C147 H14P . 0.99 ?
C148 O17 . 1.416(8) ?
C148 H14Q . 0.99 ?
C148 H14R . 0.99 ?
C149 O18 . 1.437(9) ?
C149 C150 . 1.488(11) ?
C149 H14S . 0.99 ?
C149 H14T . 0.99 ?
C150 C151 . 1.530(9) ?
C150 H15D . 0.99 ?
C150 H15E . 0.99 ?
C151 C152 . 1.493(9) ?
C151 H15F . 0.99 ?
C151 H15G . 0.99 ?
C152 O18 . 1.431(8) ?
C152 H15H . 0.99 ?
C152 H15I . 0.99 ?
C153 O19 . 1.430(8) ?
C153 C154 . 1.524(8) ?
C153 H15J . 0.99 ?
C153 H15K . 0.99 ?
C154 C155 . 1.519(10) ?
C154 H15L . 0.99 ?
C154 H15M . 0.99 ?
C155 C156 . 1.478(10) ?
C155 H15N . 0.99 ?
C155 H15O . 0.99 ?
C156 O19 . 1.445(8) ?
C156 H15P . 0.99 ?
C156 H15Q . 0.99 ?
C157 C158 . 1.395(10) ?
C157 O20 . 1.490(8) ?
C157 H15R . 0.99 ?
C157 H15S . 0.99 ?
C158 C159 . 1.474(9) ?
C158 H58X . 0.99 ?
C158 H58Y . 0.99 ?
C159 C160 . 1.471(10) ?
C159 H15T . 0.99 ?
C159 H15U . 0.99 ?
C160 O20 . 1.385(9) ?
C160 H16C . 0.99 ?
C160 H16D . 0.99 ?
Li3A O17A . 1.876(11) ?
Li3A O19A . 1.916(11) ?
Li3A O18A . 1.927(13) ?
Li3A O20A . 1.931(12) ?
C45A C46A . 1.503(11) ?
C45A O17A . 1.535(9) ?
C45A H45A . 0.99 ?
C45A H45B . 0.99 ?
C46A C47A . 1.529(11) ?
C46A H46A . 0.99 ?
C46A H46B . 0.99 ?
C47A C48A . 1.423(11) ?
C47A H47A . 0.99 ?
C47A H47B . 0.99 ?
C48A O17A . 1.439(9) ?
C48A H48D . 0.99 ?
C48A H48E . 0.99 ?
C49A O18A . 1.453(10) ?
C49A C50A . 1.482(12) ?
C49A H49D . 0.99 ?
C49A H49E . 0.99 ?
C50A C51A . 1.529(10) ?
C50A H50C . 0.99 ?
C50A H50D . 0.99 ?
C51A C52A . 1.496(11) ?
C51A H51A . 0.99 ?
C51A H51B . 0.99 ?
C52A O18A . 1.436(9) ?
C52A H52A . 0.99 ?
C52A H52B . 0.99 ?
C53A O19A . 1.448(9) ?
C53A C54A . 1.529(9) ?
C53A H53A . 0.99 ?
C53A H53B . 0.99 ?
C54A C55A . 1.522(11) ?
C54A H54A . 0.99 ?
C54A H54B . 0.99 ?
C55A C56A . 1.483(11) ?
C55A H55A . 0.99 ?
C55A H55B . 0.99 ?
C56A O19A . 1.434(9) ?
C56A H56A . 0.99 ?
C56A H56B . 0.99 ?
C57A C58A . 1.396(9) ?
C57A O20A . 1.483(9) ?
C57A H57A . 0.99 ?
C57A H57B . 0.99 ?
C58A C59A . 1.468(9) ?
C58A H58A . 0.99 ?
C58A H58B . 0.99 ?
C59A C60A . 1.458(9) ?
C59A H59A . 0.99 ?
C59A H59B . 0.99 ?
C60A O20A . 1.412(9) ?
C60A H60A . 0.99 ?
C60A H60B . 0.99 ?
Li4 O21 . 1.907(13) ?
Li4 O23 . 1.911(12) ?
Li4 O24 . 1.920(13) ?
Li4 O22 . 1.920(12) ?
C165 O21 . 1.450(10) ?
C165 C166 . 1.504(11) ?
C165 H16E . 0.99 ?
C165 H16F . 0.99 ?
C166 C167 . 1.534(12) ?
C166 H16G . 0.99 ?
C166 H16H . 0.99 ?
C167 C168 . 1.497(13) ?
C167 H16I . 0.99 ?
C167 H16J . 0.99 ?
C168 O21 . 1.431(10) ?
C168 H16K . 0.99 ?
C168 H16L . 0.99 ?
C169 O22 . 1.430(15) ?
C169 C170 . 1.488(14) ?
C169 H16M . 0.99 ?
C169 H16N . 0.99 ?
C170 C171 . 1.538(12) ?
C170 H17A . 0.99 ?
C170 H17B . 0.99 ?
C171 C172 . 1.478(12) ?
C171 H17C . 0.99 ?
C171 H17D . 0.99 ?
C172 O22 . 1.438(9) ?
C172 H17E . 0.99 ?
C172 H17F . 0.99 ?
C173 O23 . 1.439(10) ?
C173 C174 . 1.537(12) ?
C173 H17G . 0.99 ?
C173 H17H . 0.99 ?
C174 C175 . 1.494(11) ?
C174 H17I . 0.99 ?
C174 H17J . 0.99 ?
C175 C176 . 1.481(11) ?
C175 H17K . 0.99 ?
C175 H17L . 0.99 ?
C176 O23 . 1.453(9) ?
C176 H17M . 0.99 ?
C176 H17N . 0.99 ?
C177 O24 . 1.439(10) ?
C177 C178 . 1.466(12) ?
C177 H17O . 0.99 ?
C177 H17P . 0.99 ?
C178 C179 . 1.470(16) ?
C178 H78X . 0.99 ?
C178 H78Y . 0.99 ?
C179 C180 . 1.493(14) ?
C179 H17Q . 0.99 ?
C179 H17R . 0.99 ?
C180 O24 . 1.436(10) ?
C180 H18A . 0.99 ?
C180 H18B . 0.99 ?
Li4A O21A . 1.899(13) ?
Li4A O23A . 1.903(12) ?
Li4A O24A . 1.911(13) ?
Li4A O22A . 1.930(14) ?
C65A O21A . 1.442(10) ?
C65A C66A . 1.509(12) ?
C65A H65A . 0.99 ?
C65A H65B . 0.99 ?
C66A C67A . 1.521(12) ?
C66A H66A . 0.99 ?
C66A H66B . 0.99 ?
C67A C68A . 1.464(13) ?
C67A H67A . 0.99 ?
C67A H67B . 0.99 ?
C68A O21A . 1.433(12) ?
C68A H68A . 0.99 ?
C68A H68B . 0.99 ?
C69A O22A . 1.448(15) ?
C69A C70A . 1.490(11) ?
C69A H69D . 0.99 ?
C69A H69E . 0.99 ?
C70A C71A . 1.550(11) ?
C70A H70A . 0.99 ?
C70A H70B . 0.99 ?
C71A C72A . 1.497(12) ?
C71A H71D . 0.99 ?
C71A H71E . 0.99 ?
C72A O22A . 1.440(13) ?
C72A H72C . 0.99 ?
C72A H72D . 0.99 ?
C73A O23A . 1.426(10) ?
C73A C74A . 1.509(11) ?
C73A H73A . 0.99 ?
C73A H73B . 0.99 ?
C74A C75A . 1.486(12) ?
C74A H74A . 0.99 ?
C74A H74B . 0.99 ?
C75A C76A . 1.487(13) ?
C75A H75A . 0.99 ?
C75A H75B . 0.99 ?
C76A O23A . 1.444(10) ?
C76A H76D . 0.99 ?
C76A H76E . 0.99 ?
C77A O24A . 1.450(10) ?
C77A C78A . 1.481(12) ?
C77A H77D . 0.99 ?
C77A H77E . 0.99 ?
C78A C92A . 1.476(15) ?
C78A H78Q . 0.99 ?
C78A H78W . 0.99 ?
C92A C93A . 1.499(16) ?
C92A H92A . 0.99 ?
C92A H92B . 0.99 ?
C93A O24A . 1.449(10) ?
C93A H93A . 0.99 ?
C93A H93B . 0.99 ?
Li1 O9 . 1.902(9) ?
Li2 O14 . 1.898(9) ?
Li2 O15 . 1.917(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 B1 N1 . . 106.5(3) ?
N2 B1 C1 . . 109.1(3) ?
N1 B1 C1 . . 108.0(4) ?
N2 B1 C7 . . 108.5(3) ?
N1 B1 C7 . . 108.9(3) ?
C1 B1 C7 . . 115.5(3) ?
C18 B2 C17 . . 108.1(4) ?
C18 B2 C23 . . 125.2(4) ?
C17 B2 C23 . . 126.6(4) ?
N3 B3 N4 . . 106.0(3) ?
N3 B3 C35 . . 109.1(3) ?
N4 B3 C35 . . 108.8(3) ?
N3 B3 C29 . . 109.4(3) ?
N4 B3 C29 . . 107.8(3) ?
C35 B3 C29 . . 115.4(4) ?
C45 B4 C46 . . 108.5(4) ?
C45 B4 C51 . . 125.8(4) ?
C46 B4 C51 . . 125.7(4) ?
C74 B5 C73 . . 109.1(3) ?
C74 B5 C79 . . 125.4(6) ?
C73 B5 C79 . . 125.1(6) ?
C74 B5 C79A . . 126.5(6) ?
C73 B5 C79A . . 124.3(6) ?
N6 B6 N5 . . 105.3(3) ?
N6 B6 C63 . . 108.9(4) ?
N5 B6 C63 . . 109.9(4) ?
N6 B6 C57 . . 110.2(4) ?
N5 B6 C57 . . 107.8(4) ?
C63 B6 C57 . . 114.4(4) ?
N8 B7 N7 . . 105.6(3) ?
N8 B7 C85 . . 110.9(11) ?
N7 B7 C85 . . 111.5(9) ?
N8 B7 C91 . . 109.2(3) ?
N7 B7 C91 . . 107.1(4) ?
C85 B7 C91 . . 112.3(9) ?
N8 B7 C85A . . 110.0(9) ?
N7 B7 C85A . . 106.9(8) ?
C91 B7 C85A . . 117.3(8) ?
C101 B8 C102 . . 108.4(4) ?
C101 B8 C107 . . 126.2(4) ?
C102 B8 C107 . . 125.3(4) ?
C2 C1 C6 . . 115.0(4) ?
C2 C1 B1 . . 118.2(4) ?
C6 C1 B1 . . 126.7(4) ?
C3 C2 C1 . . 123.1(4) ?
C3 C2 H2 . . 118.5 ?
C1 C2 H2 . . 118.5 ?
C2 C3 C4 . . 119.8(4) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 119.1(4) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C4 C5 C6 . . 120.1(4) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C1 . . 122.8(4) ?
C5 C6 H6 . . 118.6 ?
C1 C6 H6 . . 118.6 ?
C8 C7 C12 . . 115.2(4) ?
C8 C7 B1 . . 126.8(4) ?
C12 C7 B1 . . 117.7(4) ?
C9 C8 C7 . . 122.4(4) ?
C9 C8 H8 . . 118.8 ?
C7 C8 H8 . . 118.8 ?
C10 C9 C8 . . 120.6(4) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 118.6(4) ?
C9 C10 H10 . . 120.7 ?
C11 C10 H10 . . 120.7 ?
C12 C11 C10 . . 120.4(4) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C7 . . 122.8(4) ?
C11 C12 H12 . . 118.6 ?
C7 C12 H12 . . 118.6 ?
C14 C13 H13A . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C14 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N1 C14 C16 . . 98.5(3) ?
N1 C14 C13 . . 114.3(4) ?
C16 C14 C13 . . 112.4(4) ?
N1 C14 C15 . . 111.1(3) ?
C16 C14 C15 . . 108.9(4) ?
C13 C14 C15 . . 111.1(3) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O1 C16 C14 . . 104.2(3) ?
O1 C16 H16A . . 110.9 ?
C14 C16 H16A . . 110.9 ?
O1 C16 H16B . . 110.9 ?
C14 C16 H16B . . 110.9 ?
H16A C16 H16B . . 108.9 ?
N1 C17 O1 . . 109.6(3) ?
N1 C17 B2 . . 128.3(4) ?
O1 C17 B2 . . 122.1(4) ?
N2 C18 O2 . . 109.9(3) ?
N2 C18 B2 . . 128.0(4) ?
O2 C18 B2 . . 122.1(3) ?
N2 C19 C20 . . 114.3(3) ?
N2 C19 C22 . . 99.5(3) ?
C20 C19 C22 . . 111.0(4) ?
N2 C19 C21 . . 110.4(3) ?
C20 C19 C21 . . 111.8(4) ?
C22 C19 C21 . . 109.2(3) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O2 C22 C19 . . 104.4(3) ?
O2 C22 H22A . . 110.9 ?
C19 C22 H22A . . 110.9 ?
O2 C22 H22B . . 110.9 ?
C19 C22 H22B . . 110.9 ?
H22A C22 H22B . . 108.9 ?
C28 C23 C24 . . 113.8(4) ?
C28 C23 B2 . . 122.9(4) ?
C24 C23 B2 . . 123.2(4) ?
C25 C24 C23 . . 123.1(4) ?
C25 C24 H24 . . 118.5 ?
C23 C24 H24 . . 118.5 ?
C26 C25 C24 . . 120.6(5) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C25 C26 C27 . . 118.5(4) ?
C25 C26 H26 . . 120.8 ?
C27 C26 H26 . . 120.8 ?
C26 C27 C28 . . 120.6(4) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C27 C28 C23 . . 123.4(5) ?
C27 C28 H28 . . 118.3 ?
C23 C28 H28 . . 118.3 ?
C34 C29 C30 . . 114.8(4) ?
C34 C29 B3 . . 118.6(4) ?
C30 C29 B3 . . 126.1(4) ?
C31 C30 C29 . . 122.3(4) ?
C31 C30 H30 . . 118.8 ?
C29 C30 H30 . . 118.8 ?
C32 C31 C30 . . 120.7(5) ?
C32 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
C31 C32 C33 . . 119.0(5) ?
C31 C32 H32 . . 120.5 ?
C33 C32 H32 . . 120.5 ?
C32 C33 C34 . . 119.7(5) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C33 C34 C29 . . 123.4(5) ?
C33 C34 H34 . . 118.3 ?
C29 C34 H34 . . 118.3 ?
C40 C35 C36 . . 114.6(4) ?
C40 C35 B3 . . 118.2(4) ?
C36 C35 B3 . . 127.2(4) ?
C37 C36 C35 . . 122.3(4) ?
C37 C36 H36 . . 118.8 ?
C35 C36 H36 . . 118.8 ?
C38 C37 C36 . . 120.7(4) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C39 . . 118.9(4) ?
C37 C38 H38 . . 120.5 ?
C39 C38 H38 . . 120.5 ?
C40 C39 C38 . . 119.8(4) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C35 . . 123.7(4) ?
C39 C40 H40 . . 118.1 ?
C35 C40 H40 . . 118.1 ?
C42 C41 H41A . . 109.5 ?
C42 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C42 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N3 C42 C41 . . 113.9(4) ?
N3 C42 C44 . . 99.8(3) ?
C41 C42 C44 . . 112.0(3) ?
N3 C42 C43 . . 110.5(3) ?
C41 C42 C43 . . 110.7(4) ?
C44 C42 C43 . . 109.5(4) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
O3 C44 C42 . . 104.1(3) ?
O3 C44 H44A . . 110.9 ?
C42 C44 H44A . . 110.9 ?
O3 C44 H44B . . 110.9 ?
C42 C44 H44B . . 110.9 ?
H44A C44 H44B . . 109.0 ?
N3 C45 O3 . . 109.4(3) ?
N3 C45 B4 . . 128.2(4) ?
O3 C45 B4 . . 122.4(4) ?
N4 C46 O4 . . 110.1(3) ?
N4 C46 B4 . . 127.4(4) ?
O4 C46 B4 . . 122.5(4) ?
N4 C47 C49 . . 115.2(4) ?
N4 C47 C50 . . 99.5(3) ?
C49 C47 C50 . . 110.8(3) ?
N4 C47 C48 . . 110.7(3) ?
C49 C47 C48 . . 110.6(4) ?
C50 C47 C48 . . 109.4(4) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
O4 C50 C47 . . 103.6(3) ?
O4 C50 H50A . . 111.0 ?
C47 C50 H50A . . 111.0 ?
O4 C50 H50B . . 111.0 ?
C47 C50 H50B . . 111.0 ?
H50A C50 H50B . . 109.0 ?
C52 C51 C56 . . 114.0(4) ?
C52 C51 B4 . . 123.6(4) ?
C56 C51 B4 . . 122.4(4) ?
C53 C52 C51 . . 122.8(4) ?
C53 C52 H52 . . 118.6 ?
C51 C52 H52 . . 118.6 ?
C54 C53 C52 . . 121.0(4) ?
C54 C53 H53 . . 119.5 ?
C52 C53 H53 . . 119.5 ?
C53 C54 C55 . . 117.9(4) ?
C53 C54 H54 . . 121.1 ?
C55 C54 H54 . . 121.1 ?
C54 C55 C56 . . 121.8(5) ?
C54 C55 H55 . . 119.1 ?
C56 C55 H55 . . 119.1 ?
C55 C56 C51 . . 122.5(4) ?
C55 C56 H56 . . 118.8 ?
C51 C56 H56 . . 118.8 ?
C62 C57 C58 . . 114.8(5) ?
C62 C57 B6 . . 119.3(4) ?
C58 C57 B6 . . 125.6(4) ?
C59 C58 C57 . . 123.4(5) ?
C59 C58 H58 . . 118.3 ?
C57 C58 H58 . . 118.3 ?
C58 C59 C60 . . 119.5(5) ?
C58 C59 H59 . . 120.2 ?
C60 C59 H59 . . 120.2 ?
C59 C60 C61 . . 119.6(6) ?
C59 C60 H60 . . 120.2 ?
C61 C60 H60 . . 120.2 ?
C60 C61 C62 . . 119.6(5) ?
C60 C61 H61 . . 120.2 ?
C62 C61 H61 . . 120.2 ?
C61 C62 C57 . . 123.1(5) ?
C61 C62 H62 . . 118.5 ?
C57 C62 H62 . . 118.5 ?
C64 C63 C68 . . 114.9(4) ?
C64 C63 B6 . . 126.2(4) ?
C68 C63 B6 . . 118.8(4) ?
C65 C64 C63 . . 123.4(5) ?
C65 C64 H64 . . 118.3 ?
C63 C64 H64 . . 118.3 ?
C64 C65 C66 . . 120.0(4) ?
C64 C65 H65 . . 120.0 ?
C66 C65 H65 . . 120.0 ?
C65 C66 C67 . . 118.6(5) ?
C65 C66 H66 . . 120.7 ?
C67 C66 H66 . . 120.7 ?
C68 C67 C66 . . 120.1(5) ?
C68 C67 H67 . . 119.9 ?
C66 C67 H67 . . 119.9 ?
C67 C68 C63 . . 122.9(4) ?
C67 C68 H68 . . 118.5 ?
C63 C68 H68 . . 118.5 ?
C70 C69 H69A . . 109.5 ?
C70 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C70 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
N5 C70 C72 . . 99.1(3) ?
N5 C70 C69 . . 115.4(3) ?
C72 C70 C69 . . 111.1(4) ?
N5 C70 C71 . . 110.8(3) ?
C72 C70 C71 . . 109.3(3) ?
C69 C70 C71 . . 110.6(4) ?
C70 C71 H71A . . 109.5 ?
C70 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C70 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
O5 C72 C70 . . 104.2(3) ?
O5 C72 H72A . . 110.9 ?
C70 C72 H72A . . 110.9 ?
O5 C72 H72B . . 110.9 ?
C70 C72 H72B . . 110.9 ?
H72A C72 H72B . . 108.9 ?
N5 C73 O5 . . 110.4(3) ?
N5 C73 B5 . . 127.8(4) ?
O5 C73 B5 . . 121.8(3) ?
N6 C74 O6 . . 110.2(3) ?
N6 C74 B5 . . 127.4(4) ?
O6 C74 B5 . . 122.3(4) ?
N6 C75 C78 . . 99.5(3) ?
N6 C75 C76 . . 113.9(4) ?
C78 C75 C76 . . 110.7(4) ?
N6 C75 C77 . . 112.3(4) ?
C78 C75 C77 . . 109.1(4) ?
C76 C75 C77 . . 110.8(4) ?
C75 C76 H76A . . 109.5 ?
C75 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C75 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C75 C77 H77A . . 109.5 ?
C75 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C75 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
O6 C78 C75 . . 103.8(3) ?
O6 C78 H78A . . 111.0 ?
C75 C78 H78A . . 111.0 ?
O6 C78 H78B . . 111.0 ?
C75 C78 H78B . . 111.0 ?
H78A C78 H78B . . 109.0 ?
C84 C79 C80 . . 110.3(7) ?
C84 C79 B5 . . 122.6(10) ?
C80 C79 B5 . . 127.0(10) ?
C81 C80 C79 . . 123.8(9) ?
C81 C80 H80 . . 118.1 ?
C79 C80 H80 . . 118.1 ?
C82 C81 C80 . . 122.1(9) ?
C82 C81 H81 . . 118.9 ?
C80 C81 H81 . . 118.9 ?
C83 C82 C81 . . 116.2(8) ?
C83 C82 H82 . . 121.9 ?
C81 C82 H82 . . 121.9 ?
C82 C83 C84 . . 122.6(9) ?
C82 C83 H83 . . 118.7 ?
C84 C83 H83 . . 118.7 ?
C83 C84 C79 . . 124.9(9) ?
C83 C84 H84 . . 117.5 ?
C79 C84 H84 . . 117.5 ?
C80A C79A C84A . . 120.0 ?
C80A C79A B5 . . 118.8(7) ?
C84A C79A B5 . . 121.1(7) ?
C81A C80A C79A . . 120.0 ?
C81A C80A H80A . . 120.0 ?
C79A C80A H80A . . 120.0 ?
C80A C81A C82A . . 120.0 ?
C80A C81A H81A . . 120.0 ?
C82A C81A H81A . . 120.0 ?
C83A C82A C81A . . 120.0 ?
C83A C82A H82A . . 120.0 ?
C81A C82A H82A . . 120.0 ?
C82A C83A C84A . . 120.0 ?
C82A C83A H83A . . 120.0 ?
C84A C83A H83A . . 120.0 ?
C83A C84A C79A . . 120.0 ?
C83A C84A H84A . . 120.0 ?
C79A C84A H84A . . 120.0 ?
C90 C85 C86 . . 111.5(9) ?
C90 C85 B7 . . 127.1(12) ?
C86 C85 B7 . . 121.2(14) ?
C87 C86 C85 . . 126.5(10) ?
C87 C86 H86 . . 116.7 ?
C85 C86 H86 . . 116.7 ?
C86 C87 C88 . . 118.6(9) ?
C86 C87 H87 . . 120.7 ?
C88 C87 H87 . . 120.7 ?
C89 C88 C87 . . 118.7(9) ?
C89 C88 H88 . . 120.6 ?
C87 C88 H88 . . 120.6 ?
C90 C89 C88 . . 119.1(10) ?
C90 C89 H89 . . 120.4 ?
C88 C89 H89 . . 120.4 ?
C89 C90 C85 . . 125.5(10) ?
C89 C90 H90 . . 117.3 ?
C85 C90 H90 . . 117.3 ?
C86A C85A C90A . . 120.0 ?
C86A C85A B7 . . 114.7(10) ?
C90A C85A B7 . . 125.3(10) ?
C87A C86A C85A . . 120.0 ?
C87A C86A H86A . . 120.0 ?
C85A C86A H86A . . 120.0 ?
C86A C87A C88A . . 120.0 ?
C86A C87A H87A . . 120.0 ?
C88A C87A H87A . . 120.0 ?
C89A C88A C87A . . 120.0 ?
C89A C88A H88A . . 120.0 ?
C87A C88A H88A . . 120.0 ?
C88A C89A C90A . . 120.0 ?
C88A C89A H89A . . 120.0 ?
C90A C89A H89A . . 120.0 ?
C89A C90A C85A . . 120.0 ?
C89A C90A H90A . . 120.0 ?
C85A C90A H90A . . 120.0 ?
C92 C91 C96 . . 114.6(4) ?
C92 C91 B7 . . 119.0(4) ?
C96 C91 B7 . . 126.0(3) ?
C93 C92 C91 . . 123.8(4) ?
C93 C92 H92 . . 118.1 ?
C91 C92 H92 . . 118.1 ?
C92 C93 C94 . . 119.5(4) ?
C92 C93 H93 . . 120.2 ?
C94 C93 H93 . . 120.2 ?
C95 C94 C93 . . 118.1(4) ?
C95 C94 H94 . . 120.9 ?
C93 C94 H94 . . 120.9 ?
C96 C95 C94 . . 121.1(4) ?
C96 C95 H95 . . 119.4 ?
C94 C95 H95 . . 119.4 ?
C95 C96 C91 . . 122.8(4) ?
C95 C96 H96 . . 118.6 ?
C91 C96 H96 . . 118.6 ?
C99 C97 H97A . . 109.5 ?
C99 C97 H97B . . 109.5 ?
H97A C97 H97B . . 109.5 ?
C99 C97 H97C . . 109.5 ?
H97A C97 H97C . . 109.5 ?
H97B C97 H97C . . 109.5 ?
C99 C98 H98A . . 109.5 ?
C99 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C99 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
N7 C99 C97 . . 114.0(4) ?
N7 C99 C100 . . 99.7(3) ?
C97 C99 C100 . . 111.2(4) ?
N7 C99 C98 . . 111.3(3) ?
C97 C99 C98 . . 110.7(4) ?
C100 C99 C98 . . 109.3(4) ?
O7 C100 C99 . . 104.3(3) ?
O7 C100 H10A . . 110.9 ?
C99 C100 H10A . . 110.9 ?
O7 C100 H10B . . 110.9 ?
C99 C100 H10B . . 110.9 ?
H10A C100 H10B . . 108.9 ?
N7 C101 O7 . . 110.2(4) ?
N7 C101 B8 . . 128.2(4) ?
O7 C101 B8 . . 121.6(4) ?
N8 C102 O8 . . 109.9(3) ?
N8 C102 B8 . . 127.2(4) ?
O8 C102 B8 . . 122.9(4) ?
N8 C103 C106 . . 99.3(3) ?
N8 C103 C105 . . 114.0(3) ?
C106 C103 C105 . . 111.5(3) ?
N8 C103 C104 . . 110.4(3) ?
C106 C103 C104 . . 109.1(3) ?
C105 C103 C104 . . 111.9(4) ?
C103 C104 H10C . . 109.5 ?
C103 C104 H10D . . 109.5 ?
H10C C104 H10D . . 109.5 ?
C103 C104 H10E . . 109.5 ?
H10C C104 H10E . . 109.5 ?
H10D C104 H10E . . 109.5 ?
C103 C105 H10F . . 109.5 ?
C103 C105 H10G . . 109.5 ?
H10F C105 H10G . . 109.5 ?
C103 C105 H10H . . 109.5 ?
H10F C105 H10H . . 109.5 ?
H10G C105 H10H . . 109.5 ?
O8 C106 C103 . . 103.5(3) ?
O8 C106 H10I . . 111.1 ?
C103 C106 H10I . . 111.1 ?
O8 C106 H10J . . 111.1 ?
C103 C106 H10J . . 111.1 ?
H10I C106 H10J . . 109.0 ?
C112 C107 C108 . . 113.8(4) ?
C112 C107 B8 . . 123.2(4) ?
C108 C107 B8 . . 122.9(4) ?
C109 C108 C107 . . 123.0(5) ?
C109 C108 H108 . . 118.5 ?
C107 C108 H108 . . 118.5 ?
C108 C109 C110 . . 121.2(5) ?
C108 C109 H109 . . 119.4 ?
C110 C109 H109 . . 119.4 ?
C109 C110 C111 . . 118.5(5) ?
C109 C110 H110 . . 120.8 ?
C111 C110 H110 . . 120.8 ?
C110 C111 C112 . . 119.8(5) ?
C110 C111 H111 . . 120.1 ?
C112 C111 H111 . . 120.1 ?
C111 C112 C107 . . 123.7(5) ?
C111 C112 H112 . . 118.2 ?
C107 C112 H112 . . 118.2 ?
O9 C113 C114 . . 107.0(5) ?
O9 C113 H11A . . 110.3 ?
C114 C113 H11A . . 110.3 ?
O9 C113 H11B . . 110.3 ?
C114 C113 H11B . . 110.3 ?
H11A C113 H11B . . 108.6 ?
C115 C114 C113 . . 105.0(5) ?
C115 C114 H11C . . 110.8 ?
C113 C114 H11C . . 110.8 ?
C115 C114 H11D . . 110.8 ?
C113 C114 H11D . . 110.8 ?
H11C C114 H11D . . 108.8 ?
C114 C115 C116 . . 102.8(5) ?
C114 C115 H11E . . 111.2 ?
C116 C115 H11E . . 111.2 ?
C114 C115 H11F . . 111.2 ?
C116 C115 H11F . . 111.2 ?
H11E C115 H11F . . 109.1 ?
O9 C116 C115 . . 105.2(5) ?
O9 C116 H11G . . 110.7 ?
C115 C116 H11G . . 110.7 ?
O9 C116 H11H . . 110.7 ?
C115 C116 H11H . . 110.7 ?
H11G C116 H11H . . 108.8 ?
C120 O10 C117 . . 109.0(3) ?
C120 O10 Li1 . . 126.6(4) ?
C117 O10 Li1 . . 124.4(4) ?
O10 C117 C118 . . 105.1(4) ?
O10 C117 H11I . . 110.7 ?
C118 C117 H11I . . 110.7 ?
O10 C117 H11J . . 110.7 ?
C118 C117 H11J . . 110.7 ?
H11I C117 H11J . . 108.8 ?
C117 C118 C119 . . 101.7(4) ?
C117 C118 H11K . . 111.4 ?
C119 C118 H11K . . 111.4 ?
C117 C118 H11L . . 111.4 ?
C119 C118 H11L . . 111.4 ?
H11K C118 H11L . . 109.3 ?
C120 C119 C118 . . 102.8(3) ?
C120 C119 H11M . . 111.2 ?
C118 C119 H11M . . 111.2 ?
C120 C119 H11N . . 111.2 ?
C118 C119 H11N . . 111.2 ?
H11M C119 H11N . . 109.1 ?
O10 C120 C119 . . 106.3(4) ?
O10 C120 H12A . . 110.5 ?
C119 C120 H12A . . 110.5 ?
O10 C120 H12B . . 110.5 ?
C119 C120 H12B . . 110.5 ?
H12A C120 H12B . . 108.7 ?
C124 O11 C121 . . 109.0(9) ?
C124 O11 Li1 . . 118.2(12) ?
C121 O11 Li1 . . 118.2(11) ?
C122 C121 O11 . . 108.2(7) ?
C122 C121 H12C . . 110.1 ?
O11 C121 H12C . . 110.1 ?
C122 C121 H12D . . 110.1 ?
O11 C121 H12D . . 110.1 ?
H12C C121 H12D . . 108.4 ?
C121 C122 C123 . . 107.1(7) ?
C121 C122 H12E . . 110.3 ?
C123 C122 H12E . . 110.3 ?
C121 C122 H12F . . 110.3 ?
C123 C122 H12F . . 110.3 ?
H12E C122 H12F . . 108.6 ?
C124 C123 C122 . . 106.6(7) ?
C124 C123 H12G . . 110.4 ?
C122 C123 H12G . . 110.4 ?
C124 C123 H12H . . 110.4 ?
C122 C123 H12H . . 110.4 ?
H12G C123 H12H . . 108.6 ?
O11 C124 C123 . . 105.5(7) ?
O11 C124 H12I . . 110.6 ?
C123 C124 H12I . . 110.6 ?
O11 C124 H12J . . 110.6 ?
C123 C124 H12J . . 110.6 ?
H12I C124 H12J . . 108.8 ?
C24A O11A C21A . . 104.5(9) ?
C24A O11A Li1 . . 130.3(8) ?
C21A O11A Li1 . . 122.8(8) ?
C22A C21A O11A . . 114.1(8) ?
C22A C21A H21D . . 108.7 ?
O11A C21A H21D . . 108.7 ?
C22A C21A H21E . . 108.7 ?
O11A C21A H21E . . 108.7 ?
H21D C21A H21E . . 107.6 ?
C21A C22A C23A . . 106.2(8) ?
C21A C22A H22C . . 110.5 ?
C23A C22A H22C . . 110.5 ?
C21A C22A H22D . . 110.5 ?
C23A C22A H22D . . 110.5 ?
H22C C22A H22D . . 108.7 ?
C22A C23A C24A . . 106.6(8) ?
C22A C23A H23A . . 110.4 ?
C24A C23A H23A . . 110.4 ?
C22A C23A H23B . . 110.4 ?
C24A C23A H23B . . 110.4 ?
H23A C23A H23B . . 108.6 ?
O11A C24A C23A . . 107.1(8) ?
O11A C24A H24A . . 110.3 ?
C23A C24A H24A . . 110.3 ?
O11A C24A H24B . . 110.3 ?
C23A C24A H24B . . 110.3 ?
H24A C24A H24B . . 108.6 ?
C125 O12 C128 . . 108.9(5) ?
C125 O12 Li1 . . 122.6(5) ?
C128 O12 Li1 . . 128.0(6) ?
O12 C125 C126 . . 107.2(6) ?
O12 C125 H12K . . 110.3 ?
C126 C125 H12K . . 110.3 ?
O12 C125 H12L . . 110.3 ?
C126 C125 H12L . . 110.3 ?
H12K C125 H12L . . 108.5 ?
C125 C126 C127 . . 100.7(6) ?
C125 C126 H12M . . 111.6 ?
C127 C126 H12M . . 111.6 ?
C125 C126 H12N . . 111.6 ?
C127 C126 H12N . . 111.6 ?
H12M C126 H12N . . 109.4 ?
C128 C127 C126 . . 103.7(5) ?
C128 C127 H12O . . 111.0 ?
C126 C127 H12O . . 111.0 ?
C128 C127 H12P . . 111.0 ?
C126 C127 H12P . . 111.0 ?
H12O C127 H12P . . 109.0 ?
O12 C128 C127 . . 104.2(6) ?
O12 C128 H12Q . . 110.9 ?
C127 C128 H12Q . . 110.9 ?
O12 C128 H12R . . 110.9 ?
C127 C128 H12R . . 110.9 ?
H12Q C128 H12R . . 108.9 ?
C25A O12A C28A . . 107.2(14) ?
C25A O12A Li1 . . 123.5(16) ?
C28A O12A Li1 . . 123.5(17) ?
O12A C25A C26A . . 108.0(14) ?
O12A C25A H25A . . 110.1 ?
C26A C25A H25A . . 110.1 ?
O12A C25A H25B . . 110.1 ?
C26A C25A H25B . . 110.1 ?
H25A C25A H25B . . 108.4 ?
C25A C26A C27A . . 102.0(15) ?
C25A C26A H26A . . 111.4 ?
C27A C26A H26A . . 111.4 ?
C25A C26A H26B . . 111.4 ?
C27A C26A H26B . . 111.4 ?
H26A C26A H26B . . 109.2 ?
C26A C27A C28A . . 100.4(15) ?
C26A C27A H27A . . 111.7 ?
C28A C27A H27A . . 111.7 ?
C26A C27A H27B . . 111.7 ?
C28A C27A H27B . . 111.7 ?
H27A C27A H27B . . 109.5 ?
O12A C28A C27A . . 102.8(16) ?
O12A C28A H28A . . 111.2 ?
C27A C28A H28A . . 111.2 ?
O12A C28A H28B . . 111.2 ?
C27A C28A H28B . . 111.2 ?
H28A C28A H28B . . 109.1 ?
C132 O13 C129 . . 106.3(11) ?
C132 O13 Li2 . . 117.(3) ?
C129 O13 Li2 . . 114.4(18) ?
O13 C129 C130 . . 106.2(10) ?
O13 C129 H12S . . 110.5 ?
C130 C129 H12S . . 110.5 ?
O13 C129 H12T . . 110.5 ?
C130 C129 H12T . . 110.5 ?
H12S C129 H12T . . 108.7 ?
C129 C130 C131 . . 105.8(8) ?
C129 C130 H13D . . 110.6 ?
C131 C130 H13D . . 110.6 ?
C129 C130 H13E . . 110.6 ?
C131 C130 H13E . . 110.6 ?
H13D C130 H13E . . 108.7 ?
C132 C131 C130 . . 105.5(9) ?
C132 C131 H13F . . 110.6 ?
C130 C131 H13F . . 110.6 ?
C132 C131 H13G . . 110.6 ?
C130 C131 H13G . . 110.6 ?
H13F C131 H13G . . 108.8 ?
O13 C132 C131 . . 104.4(10) ?
O13 C132 H13H . . 110.9 ?
C131 C132 H13H . . 110.9 ?
O13 C132 H13I . . 110.9 ?
C131 C132 H13I . . 110.9 ?
H13H C132 H13I . . 108.9 ?
C32A O13A C29A . . 107.4(4) ?
C32A O13A Li2 . . 122.0(8) ?
C29A O13A Li2 . . 124.8(6) ?
O13A C29A C30A . . 106.9(6) ?
O13A C29A H29A . . 110.3 ?
C30A C29A H29A . . 110.3 ?
O13A C29A H29B . . 110.3 ?
C30A C29A H29B . . 110.3 ?
H29A C29A H29B . . 108.6 ?
C29A C30A C31A . . 102.1(5) ?
C29A C30A H30A . . 111.4 ?
C31A C30A H30A . . 111.4 ?
C29A C30A H30B . . 111.4 ?
C31A C30A H30B . . 111.4 ?
H30A C30A H30B . . 109.2 ?
C32A C31A C30A . . 101.4(5) ?
C32A C31A H31A . . 111.5 ?
C30A C31A H31A . . 111.5 ?
C32A C31A H31B . . 111.5 ?
C30A C31A H31B . . 111.5 ?
H31A C31A H31B . . 109.3 ?
O13A C32A C31A . . 108.8(6) ?
O13A C32A H32A . . 109.9 ?
C31A C32A H32A . . 109.9 ?
O13A C32A H32B . . 109.9 ?
C31A C32A H32B . . 109.9 ?
H32A C32A H32B . . 108.3 ?
C141 O16 C144 . . 109.1(7) ?
C141 O16 Li2 . . 126.9(9) ?
C144 O16 Li2 . . 119.1(9) ?
O16 C141 C142 . . 105.1(8) ?
O16 C141 H14A . . 110.7 ?
C142 C141 H14A . . 110.7 ?
O16 C141 H14B . . 110.7 ?
C142 C141 H14B . . 110.7 ?
H14A C141 H14B . . 108.8 ?
C143 C142 C141 . . 101.3(7) ?
C143 C142 H14C . . 111.5 ?
C141 C142 H14C . . 111.5 ?
C143 C142 H14D . . 111.5 ?
C141 C142 H14D . . 111.5 ?
H14C C142 H14D . . 109.3 ?
C142 C143 C144 . . 102.6(8) ?
C142 C143 H14E . . 111.2 ?
C144 C143 H14E . . 111.2 ?
C142 C143 H14F . . 111.2 ?
C144 C143 H14F . . 111.2 ?
H14E C143 H14F . . 109.2 ?
O16 C144 C143 . . 105.3(8) ?
O16 C144 H14G . . 110.7 ?
C143 C144 H14G . . 110.7 ?
O16 C144 H14H . . 110.7 ?
C143 C144 H14H . . 110.7 ?
H14G C144 H14H . . 108.8 ?
C41A O16A C44A . . 109.1(8) ?
C41A O16A Li2 . . 129.3(10) ?
C44A O16A Li2 . . 118.3(9) ?
O16A C41A C42A . . 104.6(8) ?
O16A C41A H41D . . 110.8 ?
C42A C41A H41D . . 110.8 ?
O16A C41A H41E . . 110.8 ?
C42A C41A H41E . . 110.8 ?
H41D C41A H41E . . 108.9 ?
C43A C42A C41A . . 101.3(8) ?
C43A C42A H42A . . 111.5 ?
C41A C42A H42A . . 111.5 ?
C43A C42A H42B . . 111.5 ?
C41A C42A H42B . . 111.5 ?
H42A C42A H42B . . 109.3 ?
C42A C43A C44A . . 103.9(8) ?
C42A C43A H43D . . 111.0 ?
C44A C43A H43D . . 111.0 ?
C42A C43A H43E . . 111.0 ?
C44A C43A H43E . . 111.0 ?
H43D C43A H43E . . 109.0 ?
O16A C44A C43A . . 105.1(8) ?
O16A C44A H44C . . 110.7 ?
C43A C44A H44C . . 110.7 ?
O16A C44A H44D . . 110.7 ?
C43A C44A H44D . . 110.7 ?
H44C C44A H44D . . 108.8 ?
O14 C133 C134 . . 107.1(4) ?
O14 C133 H13J . . 110.3 ?
C134 C133 H13J . . 110.3 ?
O14 C133 H13K . . 110.3 ?
C134 C133 H13K . . 110.3 ?
H13J C133 H13K . . 108.6 ?
C133 C134 C135 . . 101.7(4) ?
C133 C134 H13L . . 111.4 ?
C135 C134 H13L . . 111.4 ?
C133 C134 H13M . . 111.4 ?
C135 C134 H13M . . 111.4 ?
H13L C134 H13M . . 109.3 ?
C136 C135 C134 . . 100.9(4) ?
C136 C135 H13N . . 111.6 ?
C134 C135 H13N . . 111.6 ?
C136 C135 H13O . . 111.6 ?
C134 C135 H13O . . 111.6 ?
H13N C135 H13O . . 109.4 ?
O14 C136 C135 . . 105.1(4) ?
O14 C136 H13P . . 110.7 ?
C135 C136 H13P . . 110.7 ?
O14 C136 H13Q . . 110.7 ?
C135 C136 H13Q . . 110.7 ?
H13P C136 H13Q . . 108.8 ?
O15 C137 C138 . . 103.8(4) ?
O15 C137 H13R . . 111.0 ?
C138 C137 H13R . . 111.0 ?
O15 C137 H13S . . 111.0 ?
C138 C137 H13S . . 111.0 ?
H13R C137 H13S . . 109.0 ?
C139 C138 C137 . . 103.2(4) ?
C139 C138 H13T . . 111.1 ?
C137 C138 H13T . . 111.1 ?
C139 C138 H13U . . 111.1 ?
C137 C138 H13U . . 111.1 ?
H13T C138 H13U . . 109.1 ?
C138 C139 C140 . . 101.9(4) ?
C138 C139 H13V . . 111.4 ?
C140 C139 H13V . . 111.4 ?
C138 C139 H13W . . 111.4 ?
C140 C139 H13W . . 111.4 ?
H13V C139 H13W . . 109.3 ?
O15 C140 C139 . . 107.0(4) ?
O15 C140 H14I . . 110.3 ?
C139 C140 H14I . . 110.3 ?
O15 C140 H14J . . 110.3 ?
C139 C140 H14J . . 110.3 ?
H14I C140 H14J . . 108.6 ?
O19 Li3 O17 . . 106.7(5) ?
O19 Li3 O20 . . 110.9(6) ?
O17 Li3 O20 . . 111.2(6) ?
O19 Li3 O18 . . 116.0(6) ?
O17 Li3 O18 . . 104.8(6) ?
O20 Li3 O18 . . 107.2(6) ?
C146 C145 O17 . . 103.7(7) ?
C146 C145 H14K . . 111.0 ?
O17 C145 H14K . . 111.0 ?
C146 C145 H14L . . 111.0 ?
O17 C145 H14L . . 111.0 ?
H14K C145 H14L . . 109.0 ?
C145 C146 C147 . . 106.6(6) ?
C145 C146 H14M . . 110.4 ?
C147 C146 H14M . . 110.4 ?
C145 C146 H14N . . 110.4 ?
C147 C146 H14N . . 110.4 ?
H14M C146 H14N . . 108.6 ?
C148 C147 C146 . . 106.5(6) ?
C148 C147 H14O . . 110.4 ?
C146 C147 H14O . . 110.4 ?
C148 C147 H14P . . 110.4 ?
C146 C147 H14P . . 110.4 ?
H14O C147 H14P . . 108.6 ?
O17 C148 C147 . . 110.8(7) ?
O17 C148 H14Q . . 109.5 ?
C147 C148 H14Q . . 109.5 ?
O17 C148 H14R . . 109.5 ?
C147 C148 H14R . . 109.5 ?
H14Q C148 H14R . . 108.1 ?
O18 C149 C150 . . 106.6(7) ?
O18 C149 H14S . . 110.4 ?
C150 C149 H14S . . 110.4 ?
O18 C149 H14T . . 110.4 ?
C150 C149 H14T . . 110.4 ?
H14S C149 H14T . . 108.6 ?
C149 C150 C151 . . 102.8(7) ?
C149 C150 H15D . . 111.2 ?
C151 C150 H15D . . 111.2 ?
C149 C150 H15E . . 111.2 ?
C151 C150 H15E . . 111.2 ?
H15D C150 H15E . . 109.1 ?
C152 C151 C150 . . 101.6(7) ?
C152 C151 H15F . . 111.4 ?
C150 C151 H15F . . 111.4 ?
C152 C151 H15G . . 111.4 ?
C150 C151 H15G . . 111.4 ?
H15F C151 H15G . . 109.3 ?
O18 C152 C151 . . 106.1(6) ?
O18 C152 H15H . . 110.5 ?
C151 C152 H15H . . 110.5 ?
O18 C152 H15I . . 110.5 ?
C151 C152 H15I . . 110.5 ?
H15H C152 H15I . . 108.7 ?
O19 C153 C154 . . 106.5(6) ?
O19 C153 H15J . . 110.4 ?
C154 C153 H15J . . 110.4 ?
O19 C153 H15K . . 110.4 ?
C154 C153 H15K . . 110.4 ?
H15J C153 H15K . . 108.6 ?
C155 C154 C153 . . 103.4(6) ?
C155 C154 H15L . . 111.1 ?
C153 C154 H15L . . 111.1 ?
C155 C154 H15M . . 111.1 ?
C153 C154 H15M . . 111.1 ?
H15L C154 H15M . . 109.0 ?
C156 C155 C154 . . 102.3(10) ?
C156 C155 H15N . . 111.3 ?
C154 C155 H15N . . 111.3 ?
C156 C155 H15O . . 111.3 ?
C154 C155 H15O . . 111.3 ?
H15N C155 H15O . . 109.2 ?
O19 C156 C155 . . 104.7(6) ?
O19 C156 H15P . . 110.8 ?
C155 C156 H15P . . 110.8 ?
O19 C156 H15Q . . 110.8 ?
C155 C156 H15Q . . 110.8 ?
H15P C156 H15Q . . 108.9 ?
C158 C157 O20 . . 105.0(7) ?
C158 C157 H15R . . 110.7 ?
O20 C157 H15R . . 110.7 ?
C158 C157 H15S . . 110.7 ?
O20 C157 H15S . . 110.7 ?
H15R C157 H15S . . 108.8 ?
C157 C158 C159 . . 105.5(7) ?
C157 C158 H58X . . 110.6 ?
C159 C158 H58X . . 110.6 ?
C157 C158 H58Y . . 110.6 ?
C159 C158 H58Y . . 110.6 ?
H58X C158 H58Y . . 108.8 ?
C160 C159 C158 . . 106.1(7) ?
C160 C159 H15T . . 110.5 ?
C158 C159 H15T . . 110.5 ?
C160 C159 H15U . . 110.5 ?
C158 C159 H15U . . 110.5 ?
H15T C159 H15U . . 108.7 ?
O20 C160 C159 . . 104.8(7) ?
O20 C160 H16C . . 110.8 ?
C159 C160 H16C . . 110.8 ?
O20 C160 H16D . . 110.8 ?
C159 C160 H16D . . 110.8 ?
H16C C160 H16D . . 108.9 ?
C148 O17 C145 . . 109.1(6) ?
C148 O17 Li3 . . 124.9(6) ?
C145 O17 Li3 . . 116.3(6) ?
C152 O18 C149 . . 109.4(7) ?
C152 O18 Li3 . . 130.6(6) ?
C149 O18 Li3 . . 119.4(6) ?
C153 O19 C156 . . 108.4(6) ?
C153 O19 Li3 . . 130.0(6) ?
C156 O19 Li3 . . 121.4(6) ?
C160 O20 C157 . . 110.4(6) ?
C160 O20 Li3 . . 128.6(6) ?
C157 O20 Li3 . . 120.9(6) ?
O17A Li3A O19A . . 104.8(6) ?
O17A Li3A O18A . . 106.1(7) ?
O19A Li3A O18A . . 117.8(7) ?
O17A Li3A O20A . . 113.4(7) ?
O19A Li3A O20A . . 104.6(6) ?
O18A Li3A O20A . . 110.2(6) ?
C46A C45A O17A . . 101.3(8) ?
C46A C45A H45A . . 111.5 ?
O17A C45A H45A . . 111.5 ?
C46A C45A H45B . . 111.5 ?
O17A C45A H45B . . 111.5 ?
H45A C45A H45B . . 109.3 ?
C45A C46A C47A . . 103.9(7) ?
C45A C46A H46A . . 111.0 ?
C47A C46A H46A . . 111.0 ?
C45A C46A H46B . . 111.0 ?
C47A C46A H46B . . 111.0 ?
H46A C46A H46B . . 109.0 ?
C48A C47A C46A . . 107.1(8) ?
C48A C47A H47A . . 110.3 ?
C46A C47A H47A . . 110.3 ?
C48A C47A H47B . . 110.3 ?
C46A C47A H47B . . 110.3 ?
H47A C47A H47B . . 108.6 ?
C47A C48A O17A . . 104.6(8) ?
C47A C48A H48D . . 110.8 ?
O17A C48A H48D . . 110.8 ?
C47A C48A H48E . . 110.8 ?
O17A C48A H48E . . 110.8 ?
H48D C48A H48E . . 108.9 ?
O18A C49A C50A . . 106.5(7) ?
O18A C49A H49D . . 110.4 ?
C50A C49A H49D . . 110.4 ?
O18A C49A H49E . . 110.4 ?
C50A C49A H49E . . 110.4 ?
H49D C49A H49E . . 108.6 ?
C49A C50A C51A . . 103.3(8) ?
C49A C50A H50C . . 111.1 ?
C51A C50A H50C . . 111.1 ?
C49A C50A H50D . . 111.1 ?
C51A C50A H50D . . 111.1 ?
H50C C50A H50D . . 109.1 ?
C52A C51A C50A . . 101.5(8) ?
C52A C51A H51A . . 111.5 ?
C50A C51A H51A . . 111.5 ?
C52A C51A H51B . . 111.5 ?
C50A C51A H51B . . 111.5 ?
H51A C51A H51B . . 109.3 ?
O18A C52A C51A . . 105.9(8) ?
O18A C52A H52A . . 110.6 ?
C51A C52A H52A . . 110.6 ?
O18A C52A H52B . . 110.6 ?
C51A C52A H52B . . 110.6 ?
H52A C52A H52B . . 108.7 ?
O19A C53A C54A . . 106.0(7) ?
O19A C53A H53A . . 110.5 ?
C54A C53A H53A . . 110.5 ?
O19A C53A H53B . . 110.5 ?
C54A C53A H53B . . 110.5 ?
H53A C53A H53B . . 108.7 ?
C55A C54A C53A . . 101.3(7) ?
C55A C54A H54A . . 111.5 ?
C53A C54A H54A . . 111.5 ?
C55A C54A H54B . . 111.5 ?
C53A C54A H54B . . 111.5 ?
H54A C54A H54B . . 109.3 ?
C56A C55A C54A . . 100.5(10) ?
C56A C55A H55A . . 111.7 ?
C54A C55A H55A . . 111.7 ?
C56A C55A H55B . . 111.7 ?
C54A C55A H55B . . 111.7 ?
H55A C55A H55B . . 109.4 ?
O19A C56A C55A . . 105.4(7) ?
O19A C56A H56A . . 110.7 ?
C55A C56A H56A . . 110.7 ?
O19A C56A H56B . . 110.7 ?
C55A C56A H56B . . 110.7 ?
H56A C56A H56B . . 108.8 ?
C58A C57A O20A . . 106.5(8) ?
C58A C57A H57A . . 110.4 ?
O20A C57A H57A . . 110.4 ?
C58A C57A H57B . . 110.4 ?
O20A C57A H57B . . 110.4 ?
H57A C57A H57B . . 108.6 ?
C57A C58A C59A . . 107.9(8) ?
C57A C58A H58A . . 110.1 ?
C59A C58A H58A . . 110.1 ?
C57A C58A H58B . . 110.1 ?
C59A C58A H58B . . 110.1 ?
H58A C58A H58B . . 108.4 ?
C60A C59A C58A . . 107.1(8) ?
C60A C59A H59A . . 110.3 ?
C58A C59A H59A . . 110.3 ?
C60A C59A H59B . . 110.3 ?
C58A C59A H59B . . 110.3 ?
H59A C59A H59B . . 108.6 ?
O20A C60A C59A . . 107.2(7) ?
O20A C60A H60A . . 110.3 ?
C59A C60A H60A . . 110.3 ?
O20A C60A H60B . . 110.3 ?
C59A C60A H60B . . 110.3 ?
H60A C60A H60B . . 108.5 ?
C48A O17A C45A . . 101.9(7) ?
C48A O17A Li3A . . 126.1(7) ?
C45A O17A Li3A . . 125.7(7) ?
C52A O18A C49A . . 108.9(8) ?
C52A O18A Li3A . . 130.5(7) ?
C49A O18A Li3A . . 117.3(7) ?
C56A O19A C53A . . 107.8(6) ?
C56A O19A Li3A . . 122.0(6) ?
C53A O19A Li3A . . 125.5(8) ?
C60A O20A C57A . . 107.5(7) ?
C60A O20A Li3A . . 122.8(7) ?
C57A O20A Li3A . . 118.1(7) ?
O21 Li4 O23 . . 108.1(6) ?
O21 Li4 O24 . . 114.9(7) ?
O23 Li4 O24 . . 116.0(7) ?
O21 Li4 O22 . . 106.7(6) ?
O23 Li4 O22 . . 106.3(6) ?
O24 Li4 O22 . . 104.1(6) ?
O21 C165 C166 . . 105.4(7) ?
O21 C165 H16E . . 110.7 ?
C166 C165 H16E . . 110.7 ?
O21 C165 H16F . . 110.7 ?
C166 C165 H16F . . 110.7 ?
H16E C165 H16F . . 108.8 ?
C165 C166 C167 . . 103.8(8) ?
C165 C166 H16G . . 111.0 ?
C167 C166 H16G . . 111.0 ?
C165 C166 H16H . . 111.0 ?
C167 C166 H16H . . 111.0 ?
H16G C166 H16H . . 109.0 ?
C168 C167 C166 . . 100.5(8) ?
C168 C167 H16I . . 111.7 ?
C166 C167 H16I . . 111.7 ?
C168 C167 H16J . . 111.7 ?
C166 C167 H16J . . 111.7 ?
H16I C167 H16J . . 109.4 ?
O21 C168 C167 . . 105.0(8) ?
O21 C168 H16K . . 110.8 ?
C167 C168 H16K . . 110.8 ?
O21 C168 H16L . . 110.8 ?
C167 C168 H16L . . 110.8 ?
H16K C168 H16L . . 108.8 ?
O22 C169 C170 . . 106.9(11) ?
O22 C169 H16M . . 110.3 ?
C170 C169 H16M . . 110.3 ?
O22 C169 H16N . . 110.3 ?
C170 C169 H16N . . 110.3 ?
H16M C169 H16N . . 108.6 ?
C169 C170 C171 . . 104.1(9) ?
C169 C170 H17A . . 110.9 ?
C171 C170 H17A . . 110.9 ?
C169 C170 H17B . . 110.9 ?
C171 C170 H17B . . 110.9 ?
H17A C170 H17B . . 109.0 ?
C172 C171 C170 . . 101.9(8) ?
C172 C171 H17C . . 111.4 ?
C170 C171 H17C . . 111.4 ?
C172 C171 H17D . . 111.4 ?
C170 C171 H17D . . 111.4 ?
H17C C171 H17D . . 109.3 ?
O22 C172 C171 . . 106.9(8) ?
O22 C172 H17E . . 110.3 ?
C171 C172 H17E . . 110.3 ?
O22 C172 H17F . . 110.3 ?
C171 C172 H17F . . 110.3 ?
H17E C172 H17F . . 108.6 ?
O23 C173 C174 . . 105.0(7) ?
O23 C173 H17G . . 110.7 ?
C174 C173 H17G . . 110.7 ?
O23 C173 H17H . . 110.7 ?
C174 C173 H17H . . 110.7 ?
H17G C173 H17H . . 108.8 ?
C175 C174 C173 . . 99.8(8) ?
C175 C174 H17I . . 111.8 ?
C173 C174 H17I . . 111.8 ?
C175 C174 H17J . . 111.8 ?
C173 C174 H17J . . 111.8 ?
H17I C174 H17J . . 109.5 ?
C176 C175 C174 . . 105.7(7) ?
C176 C175 H17K . . 110.6 ?
C174 C175 H17K . . 110.6 ?
C176 C175 H17L . . 110.6 ?
C174 C175 H17L . . 110.6 ?
H17K C175 H17L . . 108.7 ?
O23 C176 C175 . . 105.9(7) ?
O23 C176 H17M . . 110.5 ?
C175 C176 H17M . . 110.5 ?
O23 C176 H17N . . 110.5 ?
C175 C176 H17N . . 110.5 ?
H17M C176 H17N . . 108.7 ?
O24 C177 C178 . . 107.4(8) ?
O24 C177 H17O . . 110.2 ?
C178 C177 H17O . . 110.2 ?
O24 C177 H17P . . 110.2 ?
C178 C177 H17P . . 110.2 ?
H17O C177 H17P . . 108.5 ?
C177 C178 C179 . . 105.5(8) ?
C177 C178 H78X . . 110.6 ?
C179 C178 H78X . . 110.6 ?
C177 C178 H78Y . . 110.6 ?
C179 C178 H78Y . . 110.6 ?
H78X C178 H78Y . . 108.8 ?
C178 C179 C180 . . 105.7(10) ?
C178 C179 H17Q . . 110.6 ?
C180 C179 H17Q . . 110.6 ?
C178 C179 H17R . . 110.6 ?
C180 C179 H17R . . 110.6 ?
H17Q C179 H17R . . 108.7 ?
O24 C180 C179 . . 103.4(10) ?
O24 C180 H18A . . 111.1 ?
C179 C180 H18A . . 111.1 ?
O24 C180 H18B . . 111.1 ?
C179 C180 H18B . . 111.1 ?
H18A C180 H18B . . 109.0 ?
C168 O21 C165 . . 109.6(7) ?
C168 O21 Li4 . . 126.1(7) ?
C165 O21 Li4 . . 122.3(6) ?
C169 O22 C172 . . 109.4(8) ?
C169 O22 Li4 . . 126.3(8) ?
C172 O22 Li4 . . 123.9(6) ?
C173 O23 C176 . . 108.5(6) ?
C173 O23 Li4 . . 123.1(6) ?
C176 O23 Li4 . . 126.6(6) ?
C180 O24 C177 . . 105.6(7) ?
C180 O24 Li4 . . 125.1(7) ?
C177 O24 Li4 . . 123.8(7) ?
O21A Li4A O23A . . 111.6(6) ?
O21A Li4A O24A . . 108.4(7) ?
O23A Li4A O24A . . 111.8(7) ?
O21A Li4A O22A . . 110.6(8) ?
O23A Li4A O22A . . 103.3(7) ?
O24A Li4A O22A . . 111.1(7) ?
O21A C65A C66A . . 106.0(7) ?
O21A C65A H65A . . 110.5 ?
C66A C65A H65A . . 110.5 ?
O21A C65A H65B . . 110.5 ?
C66A C65A H65B . . 110.5 ?
H65A C65A H65B . . 108.7 ?
C65A C66A C67A . . 105.5(8) ?
C65A C66A H66A . . 110.6 ?
C67A C66A H66A . . 110.6 ?
C65A C66A H66B . . 110.6 ?
C67A C66A H66B . . 110.6 ?
H66A C66A H66B . . 108.8 ?
C68A C67A C66A . . 104.2(9) ?
C68A C67A H67A . . 110.9 ?
C66A C67A H67A . . 110.9 ?
C68A C67A H67B . . 110.9 ?
C66A C67A H67B . . 110.9 ?
H67A C67A H67B . . 108.9 ?
O21A C68A C67A . . 107.1(9) ?
O21A C68A H68A . . 110.3 ?
C67A C68A H68A . . 110.3 ?
O21A C68A H68B . . 110.3 ?
C67A C68A H68B . . 110.3 ?
H68A C68A H68B . . 108.5 ?
O22A C69A C70A . . 104.1(8) ?
O22A C69A H69D . . 110.9 ?
C70A C69A H69D . . 110.9 ?
O22A C69A H69E . . 110.9 ?
C70A C69A H69E . . 110.9 ?
H69D C69A H69E . . 109.0 ?
C69A C70A C71A . . 102.3(8) ?
C69A C70A H70A . . 111.3 ?
C71A C70A H70A . . 111.3 ?
C69A C70A H70B . . 111.3 ?
C71A C70A H70B . . 111.3 ?
H70A C70A H70B . . 109.2 ?
C72A C71A C70A . . 104.4(7) ?
C72A C71A H71D . . 110.9 ?
C70A C71A H71D . . 110.9 ?
C72A C71A H71E . . 110.9 ?
C70A C71A H71E . . 110.9 ?
H71D C71A H71E . . 108.9 ?
O22A C72A C71A . . 106.8(8) ?
O22A C72A H72C . . 110.4 ?
C71A C72A H72C . . 110.4 ?
O22A C72A H72D . . 110.4 ?
C71A C72A H72D . . 110.4 ?
H72C C72A H72D . . 108.6 ?
O23A C73A C74A . . 107.2(7) ?
O23A C73A H73A . . 110.3 ?
C74A C73A H73A . . 110.3 ?
O23A C73A H73B . . 110.3 ?
C74A C73A H73B . . 110.3 ?
H73A C73A H73B . . 108.5 ?
C75A C74A C73A . . 102.5(7) ?
C75A C74A H74A . . 111.3 ?
C73A C74A H74A . . 111.3 ?
C75A C74A H74B . . 111.3 ?
C73A C74A H74B . . 111.3 ?
H74A C74A H74B . . 109.2 ?
C74A C75A C76A . . 102.2(8) ?
C74A C75A H75A . . 111.3 ?
C76A C75A H75A . . 111.3 ?
C74A C75A H75B . . 111.3 ?
C76A C75A H75B . . 111.3 ?
H75A C75A H75B . . 109.2 ?
O23A C76A C75A . . 104.2(8) ?
O23A C76A H76D . . 110.9 ?
C75A C76A H76D . . 110.9 ?
O23A C76A H76E . . 110.9 ?
C75A C76A H76E . . 110.9 ?
H76D C76A H76E . . 108.9 ?
O24A C77A C78A . . 105.5(8) ?
O24A C77A H77D . . 110.6 ?
C78A C77A H77D . . 110.6 ?
O24A C77A H77E . . 110.6 ?
C78A C77A H77E . . 110.6 ?
H77D C77A H77E . . 108.8 ?
C92A C78A C77A . . 101.8(10) ?
C92A C78A H78Q . . 111.4 ?
C77A C78A H78Q . . 111.4 ?
C92A C78A H78W . . 111.4 ?
C77A C78A H78W . . 111.4 ?
H78Q C78A H78W . . 109.3 ?
C78A C92A C93A . . 103.9(9) ?
C78A C92A H92A . . 111.0 ?
C93A C92A H92A . . 111.0 ?
C78A C92A H92B . . 111.0 ?
C93A C92A H92B . . 111.0 ?
H92A C92A H92B . . 109.0 ?
O24A C93A C92A . . 105.2(9) ?
O24A C93A H93A . . 110.7 ?
C92A C93A H93A . . 110.7 ?
O24A C93A H93B . . 110.7 ?
C92A C93A H93B . . 110.7 ?
H93A C93A H93B . . 108.8 ?
C68A O21A C65A . . 106.1(7) ?
C68A O21A Li4A . . 124.9(7) ?
C65A O21A Li4A . . 127.4(7) ?
C72A O22A C69A . . 104.3(9) ?
C72A O22A Li4A . . 123.0(11) ?
C69A O22A Li4A . . 120.7(9) ?
C73A O23A C76A . . 107.8(7) ?
C73A O23A Li4A . . 124.1(6) ?
C76A O23A Li4A . . 128.1(7) ?
C93A O24A C77A . . 108.0(7) ?
C93A O24A Li4A . . 120.6(6) ?
C77A O24A Li4A . . 131.0(6) ?
O12 Li1 O11 . . 107.8(7) ?
O12 Li1 O9 . . 116.0(5) ?
O11 Li1 O9 . . 116.0(8) ?
O12 Li1 O10 . . 110.9(6) ?
O11 Li1 O10 . . 101.2(6) ?
O9 Li1 O10 . . 104.0(4) ?
O9 Li1 O11A . . 109.2(7) ?
O10 Li1 O11A . . 106.7(5) ?
O9 Li1 O12A . . 113.3(9) ?
O10 Li1 O12A . . 107.3(10) ?
O11A Li1 O12A . . 115.6(12) ?
O14 Li2 O13 . . 105.8(16) ?
O14 Li2 O13A . . 108.4(5) ?
O14 Li2 O15 . . 109.8(4) ?
O13 Li2 O15 . . 109.1(11) ?
O13A Li2 O15 . . 106.4(5) ?
O14 Li2 O16 . . 117.6(6) ?
O13 Li2 O16 . . 106.3(15) ?
O15 Li2 O16 . . 107.9(6) ?
O14 Li2 O16A . . 107.0(6) ?
O13A Li2 O16A . . 113.0(8) ?
O15 Li2 O16A . . 112.3(6) ?
C17 N1 C14 . . 108.9(3) ?
C17 N1 B1 . . 124.1(3) ?
C14 N1 B1 . . 125.7(3) ?
C18 N2 C19 . . 108.9(3) ?
C18 N2 B1 . . 124.9(3) ?
C19 N2 B1 . . 125.8(3) ?
C45 N3 C42 . . 109.2(3) ?
C45 N3 B3 . . 124.6(3) ?
C42 N3 B3 . . 125.7(3) ?
C46 N4 C47 . . 108.4(3) ?
C46 N4 B3 . . 125.2(3) ?
C47 N4 B3 . . 125.8(3) ?
C73 N5 C70 . . 108.5(3) ?
C73 N5 B6 . . 125.1(4) ?
C70 N5 B6 . . 125.4(3) ?
C74 N6 C75 . . 108.9(4) ?
C74 N6 B6 . . 125.2(3) ?
C75 N6 B6 . . 125.1(3) ?
C101 N7 C99 . . 109.3(4) ?
C101 N7 B7 . . 124.9(3) ?
C99 N7 B7 . . 125.7(3) ?
C102 N8 C103 . . 107.9(3) ?
C102 N8 B7 . . 125.1(3) ?
C103 N8 B7 . . 125.4(3) ?
C17 O1 C16 . . 106.9(3) ?
C18 O2 C22 . . 107.1(3) ?
C45 O3 C44 . . 107.4(3) ?
C46 O4 C50 . . 106.8(3) ?
C73 O5 C72 . . 106.3(3) ?
C74 O6 C78 . . 107.4(3) ?
C101 O7 C100 . . 107.5(3) ?
C102 O8 C106 . . 107.3(3) ?
C116 O9 C113 . . 108.9(4) ?
C116 O9 Li1 . . 130.5(4) ?
C113 O9 Li1 . . 120.6(4) ?
C133 O14 C136 . . 108.1(3) ?
C133 O14 Li2 . . 123.8(4) ?
C136 O14 Li2 . . 120.1(4) ?
C137 O15 C140 . . 109.3(3) ?
C137 O15 Li2 . . 122.2(4) ?
C140 O15 Li2 . . 121.3(3) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei747m
_database_code_depnum_ccdc_archive 'CCDC 1569033'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H75 B2 Li N2 O11.50'
_chemical_formula_iupac          ?
_chemical_formula_weight         940.70

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1544(3)
_cell_length_b                   23.3935(6)
_cell_length_c                   17.8383(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.1514(10)
_cell_angle_gamma                90
_cell_volume                     5042.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.3091
_cell_measurement_theta_max      26.7228
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024

_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            62962
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             11104
_reflns_number_gt                7831
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1644
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.101
_refine_ls_number_reflns         11104
_refine_ls_number_parameters     908
_refine_ls_number_restraints     1876
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+2.7323P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.65012(16) 0.28490(9) 0.69261(11) 0.0169(4) Uani d . . . 1.0 . .
B B2 0.44525(16) 0.32354(8) 0.76626(12) 0.0172(4) Uani d . . . 1.0 . .
C C1 0.75421(15) 0.30239(8) 0.64979(10) 0.0195(4) Uani d . . . 1.0 . .
C C2 0.83338(15) 0.30994(8) 0.61527(11) 0.0203(4) Uani d . . . 1.0 . .
C C3 0.92378(14) 0.31593(8) 0.57015(10) 0.0188(4) Uani d . . . 1.0 . .
C C4 1.01803(15) 0.34809(9) 0.59406(11) 0.0248(4) Uani d . . . 1.0 . .
H H4 1.0234 0.367 0.6415 0.03 Uiso calc U . R 1.0 . .
C C5 1.10361(16) 0.35257(9) 0.54899(12) 0.0289(5) Uani d . . . 1.0 . .
H H5 1.167 0.3747 0.5657 0.035 Uiso calc U . R 1.0 . .
C C6 1.09783(16) 0.32519(9) 0.48016(12) 0.0263(4) Uani d . . . 1.0 . .
H H6 1.1568 0.3286 0.4495 0.032 Uiso calc U . R 1.0 . .
C C7 1.00507(16) 0.29252(9) 0.45595(11) 0.0244(4) Uani d . . . 1.0 . .
H H7 1.0009 0.2731 0.4089 0.029 Uiso calc U . R 1.0 . .
C C8 0.91895(15) 0.28834(8) 0.50045(11) 0.0212(4) Uani d . . . 1.0 . .
H H8 0.8555 0.2663 0.4833 0.025 Uiso calc U . R 1.0 . .
C C9 0.65057(14) 0.21466(8) 0.70106(10) 0.0188(4) Uani d . . . 1.0 . .
C C10 0.68905(19) 0.17865(9) 0.64732(12) 0.0298(5) Uani d . . . 1.0 . .
H H10 0.7172 0.1951 0.6046 0.036 Uiso calc U . R 1.0 . .
C C11 0.6877(2) 0.11958(9) 0.65404(14) 0.0401(6) Uani d . . . 1.0 . .
H H11 0.7147 0.0965 0.6162 0.048 Uiso calc U . R 1.0 . .
C C12 0.6474(2) 0.09413(9) 0.71537(14) 0.0391(6) Uani d . . . 1.0 . .
H H12 0.6459 0.0537 0.7199 0.047 Uiso calc U . R 1.0 . .
C C13 0.60931(19) 0.12846(9) 0.77006(13) 0.0318(5) Uani d . . . 1.0 . .
H H13 0.5812 0.1116 0.8126 0.038 Uiso calc U . R 1.0 . .
C C14 0.61209(16) 0.18753(8) 0.76300(12) 0.0245(4) Uani d . . . 1.0 . .
H H14 0.5869 0.2104 0.8017 0.029 Uiso calc U . R 1.0 . .
C C15 0.55463(16) 0.26631(9) 0.51804(11) 0.0255(4) Uani d . . . 1.0 . .
H H15A 0.6357 0.2662 0.5217 0.038 Uiso calc U . R 1.0 . .
H H15B 0.5245 0.2712 0.4652 0.038 Uiso calc U . R 1.0 . .
H H15C 0.5286 0.23 0.5371 0.038 Uiso calc U . R 1.0 . .
C C16 0.51603(15) 0.31532(8) 0.56477(10) 0.0198(4) Uani d . . . 1.0 . .
C C17 0.56418(16) 0.37194(8) 0.54080(11) 0.0252(4) Uani d . . . 1.0 . .
H H17A 0.5331 0.4034 0.5681 0.038 Uiso calc U . R 1.0 . .
H H17B 0.5455 0.3773 0.4864 0.038 Uiso calc U . R 1.0 . .
H H17C 0.6448 0.3714 0.5525 0.038 Uiso calc U . R 1.0 . .
C C18 0.38935(15) 0.31770(9) 0.55721(11) 0.0249(4) Uani d . . . 1.0 . .
H H18A 0.3617 0.348 0.5213 0.03 Uiso calc U . R 1.0 . .
H H18B 0.3575 0.2807 0.5389 0.03 Uiso calc U . R 1.0 . .
C C19 0.45005(14) 0.31853(7) 0.68292(10) 0.0170(4) Uani d . . . 1.0 . .
C C20 0.56173(15) 0.32578(7) 0.80376(10) 0.0166(4) Uani d . . . 1.0 . .
C C21 0.70456(15) 0.33215(9) 0.89765(11) 0.0252(4) Uani d . . . 1.0 . .
H H21A 0.7146 0.296 0.9264 0.03 Uiso calc U . R 1.0 . .
H H21B 0.7397 0.3635 0.9288 0.03 Uiso calc U . R 1.0 . .
C C22 0.75490(15) 0.32758(8) 0.82315(11) 0.0203(4) Uani d . . . 1.0 . .
C C23 0.84049(15) 0.27969(8) 0.82723(11) 0.0238(4) Uani d . . . 1.0 . .
H H23A 0.8054 0.2436 0.8391 0.036 Uiso calc U . R 1.0 . .
H H23B 0.9006 0.2884 0.8667 0.036 Uiso calc U . R 1.0 . .
H H23C 0.8705 0.2763 0.7786 0.036 Uiso calc U . R 1.0 . .
C C24 0.80640(16) 0.38416(8) 0.80157(12) 0.0268(4) Uani d . . . 1.0 . .
H H24A 0.8281 0.3813 0.7503 0.04 Uiso calc U . R 1.0 . .
H H24B 0.8718 0.3924 0.8369 0.04 Uiso calc U . R 1.0 . .
H H24C 0.7523 0.415 0.8036 0.04 Uiso calc U . R 1.0 . .
C C25 0.33763(14) 0.32944(7) 0.80663(11) 0.0181(4) Uani d . . . 1.0 . .
C C26 0.33946(15) 0.33350(8) 0.88592(11) 0.0203(4) Uani d . . . 1.0 . .
H H26 0.4091 0.3343 0.9157 0.024 Uiso calc U . R 1.0 . .
C C27 0.24434(16) 0.33642(8) 0.92210(12) 0.0239(4) Uani d . . . 1.0 . .
H H27 0.2502 0.3393 0.9755 0.029 Uiso calc U . R 1.0 . .
C C28 0.14051(16) 0.33524(8) 0.88119(12) 0.0244(4) Uani d . . . 1.0 . .
H H28 0.0752 0.3368 0.906 0.029 Uiso calc U . R 1.0 . .
C C29 0.13431(15) 0.33178(8) 0.80335(12) 0.0237(4) Uani d . . . 1.0 . .
H H29 0.0639 0.3314 0.7745 0.028 Uiso calc U . R 1.0 . .
C C30 0.22952(15) 0.32888(7) 0.76696(11) 0.0199(4) Uani d . . . 1.0 . .
H H30 0.2223 0.3264 0.7135 0.024 Uiso calc U . R 1.0 . .
C C31 0.3410(4) 0.4987(2) 0.6408(3) 0.0428(11) Uani d U P D 0.513(3) A 1
H H31A 0.3738 0.5285 0.6107 0.051 Uiso calc U P R 0.513(3) A 1
H H31B 0.3092 0.4688 0.6058 0.051 Uiso calc U P R 0.513(3) A 1
C C32 0.4285(4) 0.4734(2) 0.6948(3) 0.0449(12) Uani d U P D 0.513(3) A 1
H H32A 0.3969 0.4423 0.7235 0.054 Uiso calc U P R 0.513(3) A 1
H H32B 0.4874 0.457 0.6672 0.054 Uiso calc U P R 0.513(3) A 1
C C33 0.5504(4) 0.4976(2) 0.8070(3) 0.0453(12) Uani d U P D 0.513(3) A 1
H H33A 0.5969 0.5301 0.827 0.054 Uiso calc U P R 0.513(3) A 1
H H33B 0.5997 0.468 0.7891 0.054 Uiso calc U P R 0.513(3) A 1
C C34 0.4895(4) 0.47328(19) 0.8685(3) 0.0491(11) Uani d U P D 0.513(3) A 1
H H34A 0.4423 0.4409 0.8491 0.059 Uiso calc U P R 0.513(3) A 1
H H34B 0.5424 0.4594 0.9106 0.059 Uiso calc U P R 0.513(3) A 1
C C35 0.3346(5) 0.4963(3) 0.9302(3) 0.0358(12) Uani d U P D 0.513(3) A 1
H H35A 0.3085 0.5261 0.9635 0.043 Uiso calc U P R 0.513(3) A 1
H H35B 0.3609 0.4633 0.9621 0.043 Uiso calc U P R 0.513(3) A 1
C C36 0.2400(4) 0.47759(19) 0.8743(3) 0.0374(10) Uani d U P D 0.513(3) A 1
H H36A 0.2635 0.4451 0.8442 0.045 Uiso calc U P R 0.513(3) A 1
H H36B 0.1774 0.4648 0.9013 0.045 Uiso calc U P R 0.513(3) A 1
C C37 0.1266(5) 0.5089(3) 0.7649(3) 0.0365(14) Uani d U P D 0.513(3) A 1
H H37A 0.0856 0.5437 0.7466 0.044 Uiso calc U P R 0.513(3) A 1
H H37B 0.0728 0.4817 0.7829 0.044 Uiso calc U P R 0.513(3) A 1
C C38 0.1784(4) 0.48256(18) 0.7013(3) 0.0378(10) Uani d U P D 0.513(3) A 1
H H38A 0.2165 0.4466 0.7178 0.045 Uiso calc U P R 0.513(3) A 1
H H38B 0.1214 0.4739 0.6589 0.045 Uiso calc U P R 0.513(3) A 1
O O3 0.2556(3) 0.52328(15) 0.6789(2) 0.0377(9) Uani d U P D 0.513(3) A 1
O O4 0.4740(5) 0.5166(3) 0.7456(3) 0.0418(13) Uani d U P D 0.513(3) A 1
O O5 0.4236(3) 0.51821(18) 0.8931(2) 0.0383(9) Uani d U P D 0.513(3) A 1
O O6 0.2063(3) 0.52392(12) 0.8262(2) 0.0353(8) Uani d U P D 0.513(3) A 1
C C31A 0.2980(4) 0.47110(18) 0.6846(3) 0.0380(10) Uani d U P D 0.487(3) A 2
H H31C 0.2561 0.4553 0.6385 0.046 Uiso calc U P R 0.487(3) A 2
H H31D 0.3105 0.4401 0.7223 0.046 Uiso calc U P R 0.487(3) A 2
C C32A 0.4065(5) 0.4953(3) 0.6665(4) 0.0488(13) Uani d U P D 0.487(3) A 2
H H32C 0.4514 0.4649 0.6458 0.059 Uiso calc U P R 0.487(3) A 2
H H32D 0.3936 0.5259 0.6282 0.059 Uiso calc U P R 0.487(3) A 2
C C33A 0.5258(5) 0.4760(3) 0.7804(4) 0.0632(15) Uani d U P D 0.487(3) A 2
H H33C 0.5922 0.4644 0.7564 0.076 Uiso calc U P R 0.487(3) A 2
H H33D 0.4798 0.4417 0.7859 0.076 Uiso calc U P R 0.487(3) A 2
C C34A 0.5597(5) 0.5018(2) 0.8561(4) 0.0595(14) Uani d U P D 0.487(3) A 2
H H34C 0.5983 0.4727 0.8895 0.071 Uiso calc U P R 0.487(3) A 2
H H34D 0.612 0.5336 0.8506 0.071 Uiso calc U P R 0.487(3) A 2
C C35A 0.4065(5) 0.4785(2) 0.9224(4) 0.0605(14) Uani d U P D 0.487(3) A 2
H H35C 0.447 0.4653 0.9704 0.073 Uiso calc U P R 0.487(3) A 2
H H35D 0.3949 0.4454 0.8879 0.073 Uiso calc U P R 0.487(3) A 2
C C36A 0.2975(5) 0.5044(3) 0.9363(4) 0.0505(16) Uani d U P D 0.487(3) A 2
H H36C 0.2534 0.476 0.9613 0.061 Uiso calc U P R 0.487(3) A 2
H H36D 0.3105 0.5377 0.9704 0.061 Uiso calc U P R 0.487(3) A 2
C C37A 0.1787(4) 0.47708(19) 0.8268(3) 0.0394(11) Uani d U P D 0.487(3) A 2
H H37C 0.1127 0.4662 0.8516 0.047 Uiso calc U P R 0.487(3) A 2
H H37D 0.2264 0.443 0.8244 0.047 Uiso calc U P R 0.487(3) A 2
C C38A 0.1444(5) 0.4993(3) 0.7488(3) 0.0346(14) Uani d U P D 0.487(3) A 2
H H38C 0.1048 0.469 0.7181 0.042 Uiso calc U P R 0.487(3) A 2
H H38D 0.0933 0.532 0.7516 0.042 Uiso calc U P R 0.487(3) A 2
O O3A 0.2380(3) 0.51708(15) 0.7140(2) 0.0332(8) Uani d U P D 0.487(3) A 2
O O4A 0.4638(5) 0.5179(3) 0.7344(3) 0.0504(15) Uani d U P D 0.487(3) A 2
O O5A 0.4679(4) 0.5224(2) 0.8892(3) 0.0519(12) Uani d U P D 0.487(3) A 2
O O6A 0.2385(3) 0.52192(15) 0.8686(2) 0.0419(9) Uani d U P D 0.487(3) A 2
C C39 0.4913(4) 0.6542(3) 0.6950(3) 0.0319(12) Uani d U P D 0.591(3) A 1
H H39A 0.5015 0.6846 0.6578 0.038 Uiso calc U P R 0.591(3) A 1
H H39B 0.5428 0.6226 0.6866 0.038 Uiso calc U P R 0.591(3) A 1
C C40 0.5179(3) 0.67742(15) 0.77332(19) 0.0316(8) Uani d U P D 0.591(3) A 1
H H40A 0.5961 0.6899 0.7812 0.038 Uiso calc U P R 0.591(3) A 1
H H40B 0.4701 0.7107 0.7812 0.038 Uiso calc U P R 0.591(3) A 1
C C41 0.5088(3) 0.65078(16) 0.9018(2) 0.0288(8) Uani d U P D 0.591(3) A 1
H H41A 0.5683 0.6797 0.91 0.035 Uiso calc U P R 0.591(3) A 1
H H41B 0.5295 0.6177 0.935 0.035 Uiso calc U P R 0.591(3) A 1
C C42 0.4026(4) 0.67579(18) 0.9219(3) 0.0305(9) Uani d U P D 0.591(3) A 1
H H42A 0.4094 0.6864 0.9759 0.037 Uiso calc U P R 0.591(3) A 1
H H42B 0.3835 0.7105 0.8915 0.037 Uiso calc U P R 0.591(3) A 1
C C43 0.2092(3) 0.65452(18) 0.8961(2) 0.0347(9) Uani d U P D 0.591(3) A 1
H H43A 0.2005 0.6846 0.9341 0.042 Uiso calc U P R 0.591(3) A 1
H H43B 0.1568 0.6233 0.9041 0.042 Uiso calc U P R 0.591(3) A 1
C C44 0.1820(4) 0.67883(19) 0.8187(2) 0.0337(11) Uani d U P D 0.591(3) A 1
H H44A 0.1037 0.6913 0.8116 0.04 Uiso calc U P R 0.591(3) A 1
H H44B 0.2295 0.7124 0.8116 0.04 Uiso calc U P R 0.591(3) A 1
C C45 0.1907(3) 0.6553(2) 0.6896(2) 0.0386(10) Uani d U P D 0.591(3) A 1
H H45A 0.1342 0.6859 0.6832 0.046 Uiso calc U P R 0.591(3) A 1
H H45B 0.1659 0.6235 0.6551 0.046 Uiso calc U P R 0.591(3) A 1
C C46 0.2987(3) 0.67786(18) 0.6695(3) 0.0375(9) Uani d U P D 0.591(3) A 1
H H46A 0.2922 0.6888 0.6156 0.045 Uiso calc U P R 0.591(3) A 1
H H46B 0.3205 0.7121 0.7002 0.045 Uiso calc U P R 0.591(3) A 1
O O7 0.3804(4) 0.6338(3) 0.6841(3) 0.0314(11) Uani d U P D 0.591(3) A 1
O O8 0.4986(5) 0.6326(2) 0.8248(2) 0.0257(10) Uani d U P D 0.591(3) A 1
O O9 0.3190(3) 0.6331(2) 0.9063(3) 0.0297(10) Uani d U P D 0.591(3) A 1
O O10 0.2006(6) 0.6353(3) 0.7653(2) 0.0313(12) Uani d U P D 0.591(3) A 1
C C39A 0.4690(7) 0.6659(4) 0.6908(5) 0.0336(17) Uani d U P D 0.409(3) A 2
H H39C 0.4423 0.7025 0.71 0.04 Uiso calc U P R 0.409(3) A 2
H H39D 0.5011 0.6735 0.643 0.04 Uiso calc U P R 0.409(3) A 2
C C40A 0.5547(4) 0.6404(2) 0.7473(3) 0.0278(11) Uani d U P D 0.409(3) A 2
H H40C 0.5839 0.6048 0.7267 0.033 Uiso calc U P R 0.409(3) A 2
H H40D 0.617 0.6675 0.7579 0.033 Uiso calc U P R 0.409(3) A 2
C C41A 0.5042(5) 0.6759(2) 0.8651(3) 0.0309(11) Uani d U P D 0.409(3) A 2
H H41C 0.4676 0.7088 0.8379 0.037 Uiso calc U P R 0.409(3) A 2
H H41D 0.5801 0.6874 0.8851 0.037 Uiso calc U P R 0.409(3) A 2
C C42A 0.4402(5) 0.6579(3) 0.9281(3) 0.0298(13) Uani d U P D 0.409(3) A 2
H H42C 0.4808 0.627 0.9573 0.036 Uiso calc U P R 0.409(3) A 2
H H42D 0.4336 0.6906 0.9625 0.036 Uiso calc U P R 0.409(3) A 2
C C43A 0.2550(5) 0.6833(2) 0.8826(3) 0.0358(12) Uani d U P D 0.409(3) A 2
H H43C 0.2911 0.7155 0.8587 0.043 Uiso calc U P R 0.409(3) A 2
H H43D 0.226 0.6977 0.9289 0.043 Uiso calc U P R 0.409(3) A 2
C C44A 0.1627(6) 0.6596(3) 0.8294(4) 0.0377(16) Uani d U P D 0.409(3) A 2
H H44C 0.1244 0.6289 0.8546 0.045 Uiso calc U P R 0.409(3) A 2
H H44D 0.1082 0.6901 0.8145 0.045 Uiso calc U P R 0.409(3) A 2
C C45A 0.2214(6) 0.6792(3) 0.7077(3) 0.0390(13) Uani d U P D 0.409(3) A 2
H H45C 0.2673 0.7111 0.7303 0.047 Uiso calc U P R 0.409(3) A 2
H H45D 0.1491 0.695 0.6864 0.047 Uiso calc U P R 0.409(3) A 2
C C46A 0.2781(5) 0.6512(3) 0.6467(3) 0.0415(13) Uani d U P D 0.409(3) A 2
H H46C 0.2296 0.6212 0.6219 0.05 Uiso calc U P R 0.409(3) A 2
H H46D 0.2926 0.6799 0.6082 0.05 Uiso calc U P R 0.409(3) A 2
O O7A 0.3796(5) 0.6264(4) 0.6780(5) 0.0331(15) Uani d U P D 0.409(3) A 2
O O8A 0.5077(8) 0.6279(4) 0.8153(3) 0.0280(14) Uani d U P D 0.409(3) A 2
O O9A 0.3332(5) 0.6382(4) 0.9010(5) 0.0326(16) Uani d U P D 0.409(3) A 2
O O10A 0.2053(8) 0.6373(4) 0.7641(4) 0.0318(17) Uani d U P D 0.409(3) A 2
O O11 0.2532(3) 0.44602(14) 0.4641(2) 0.0605(10) Uani d U P D 0.692(5) B 1
C C47 0.1771(6) 0.4972(3) 0.4695(4) 0.0935(16) Uani d U P D 0.692(5) B 1
H H47A 0.1047 0.4861 0.4856 0.112 Uiso calc U P R 0.692(5) B 1
H H47B 0.2115 0.5271 0.5036 0.112 Uiso calc U P R 0.692(5) B 1
C C48 0.1674(4) 0.5158(2) 0.3872(3) 0.0575(12) Uani d U P D 0.692(5) B 1
H H48A 0.1097 0.4934 0.3568 0.069 Uiso calc U P R 0.692(5) B 1
H H48B 0.1487 0.5569 0.3824 0.069 Uiso calc U P R 0.692(5) B 1
C C49 0.2799(4) 0.50427(18) 0.3623(2) 0.0495(11) Uani d U P D 0.692(5) B 1
H H49A 0.2737 0.482 0.3149 0.059 Uiso calc U P R 0.692(5) B 1
H H49B 0.3196 0.5404 0.3548 0.059 Uiso calc U P R 0.692(5) B 1
C C50 0.3373(4) 0.4705(3) 0.4262(3) 0.0663(13) Uani d U P D 0.692(5) B 1
H H50A 0.3841 0.4404 0.4069 0.08 Uiso calc U P R 0.692(5) B 1
H H50B 0.3848 0.4957 0.4605 0.08 Uiso calc U P R 0.692(5) B 1
O O11A 0.2731(8) 0.4715(5) 0.4927(5) 0.082(2) Uani d U P D 0.308(5) B 2
C C47A 0.1453(9) 0.4727(4) 0.4622(8) 0.066(2) Uani d U P D 0.308(5) B 2
H H47C 0.1258 0.4459 0.4199 0.08 Uiso calc U P R 0.308(5) B 2
H H47D 0.0961 0.467 0.5023 0.08 Uiso calc U P R 0.308(5) B 2
C C48A 0.1519(10) 0.5321(4) 0.4383(8) 0.076(2) Uani d U P D 0.308(5) B 2
H H48C 0.1899 0.5571 0.4777 0.091 Uiso calc U P R 0.308(5) B 2
H H48D 0.079 0.5483 0.4193 0.091 Uiso calc U P R 0.308(5) B 2
C C49A 0.2219(13) 0.5183(6) 0.3767(7) 0.068(2) Uani d U P D 0.308(5) B 2
H H49C 0.1764 0.504 0.3312 0.082 Uiso calc U P R 0.308(5) B 2
H H49D 0.2644 0.5521 0.363 0.082 Uiso calc U P R 0.308(5) B 2
C C50A 0.2963(11) 0.4731(7) 0.4114(7) 0.071(2) Uani d U P D 0.308(5) B 2
H H50C 0.3747 0.4828 0.4073 0.086 Uiso calc U P R 0.308(5) B 2
H H50D 0.2794 0.4358 0.3866 0.086 Uiso calc U P R 0.308(5) B 2
O O12 0.4124(4) 0.06438(19) 0.4768(3) 0.0845(15) Uani d U P D 0.5 C -1
C C51 0.4029(6) 0.0092(2) 0.4457(4) 0.0539(14) Uani d U P D 0.5 C -1
H H51A 0.4155 0.0102 0.3918 0.065 Uiso calc U P R 0.5 C -1
H H51B 0.328 -0.0063 0.4497 0.065 Uiso calc U P R 0.5 C -1
C C52 0.4896(5) -0.0283(2) 0.4897(4) 0.0521(13) Uani d U P D 0.5 C -1
H H52A 0.455 -0.0621 0.5108 0.063 Uiso calc U P R 0.5 C -1
H H52B 0.5458 -0.0413 0.4572 0.063 Uiso calc U P R 0.5 C -1
C C53 0.5409(6) 0.0104(3) 0.5518(4) 0.0529(14) Uani d U P D 0.5 C -1
H H53A 0.5086 0.0031 0.5996 0.063 Uiso calc U P R 0.5 C -1
H H53B 0.6219 0.0047 0.5603 0.063 Uiso calc U P R 0.5 C -1
C C54 0.5138(5) 0.0691(2) 0.5236(3) 0.0524(13) Uani d U P D 0.5 C -1
H H54A 0.5059 0.0954 0.5662 0.063 Uiso calc U P R 0.5 C -1
H H54B 0.5728 0.0838 0.4945 0.063 Uiso calc U P R 0.5 C -1
Li Li1 0.3480(3) 0.57790(13) 0.79234(19) 0.0267(7) Uani d U . D 1.0 . .
N N1 0.53929(12) 0.30612(6) 0.64711(8) 0.0169(3) Uani d . . . 1.0 . .
N N2 0.65475(12) 0.31381(6) 0.77152(8) 0.0170(3) Uani d . . . 1.0 . .
O O1 0.35995(10) 0.32997(6) 0.63113(7) 0.0227(3) Uani d . . . 1.0 . .
O O2 0.58880(10) 0.34367(6) 0.87747(7) 0.0212(3) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N2 . 1.557(2) ?
B1 N1 . 1.577(2) ?
B1 C1 . 1.599(3) ?
B1 C9 . 1.650(3) ?
B2 C19 . 1.499(3) ?
B2 C20 . 1.501(3) ?
B2 C25 . 1.565(3) ?
C1 C2 . 1.210(3) ?
C2 C3 . 1.437(3) ?
C3 C8 . 1.397(3) ?
C3 C4 . 1.398(3) ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.380(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.392(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.383(3) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C10 . 1.394(3) ?
C9 C14 . 1.397(3) ?
C10 C11 . 1.387(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.381(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.381(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C16 . 1.521(3) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 N1 . 1.481(2) ?
C16 C17 . 1.528(3) ?
C16 C18 . 1.532(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 O1 . 1.432(2) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 N1 . 1.348(2) ?
C19 O1 . 1.381(2) ?
C20 N2 . 1.352(2) ?
C20 O2 . 1.385(2) ?
C21 O2 . 1.440(2) ?
C21 C22 . 1.525(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 N2 . 1.481(2) ?
C22 C23 . 1.525(3) ?
C22 C24 . 1.531(3) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.415(3) ?
C25 C30 . 1.424(3) ?
C26 C27 . 1.385(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.389(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.385(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.388(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 O3 . 1.420(5) ?
C31 C32 . 1.480(6) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 O4 . 1.428(6) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 O4 . 1.430(6) ?
C33 C34 . 1.498(6) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 O5 . 1.420(5) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 O5 . 1.424(6) ?
C35 C36 . 1.503(6) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 O6 . 1.416(5) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 O6 . 1.425(6) ?
C37 C38 . 1.488(6) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 O3 . 1.425(5) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
O3 Li1 . 2.550(5) ?
O4 Li1 . 2.317(7) ?
O5 Li1 . 2.382(5) ?
O6 Li1 . 2.269(4) ?
C31A O3A . 1.431(5) ?
C31A C32A . 1.502(6) ?
C31A H31C . 0.99 ?
C31A H31D . 0.99 ?
C32A O4A . 1.433(6) ?
C32A H32C . 0.99 ?
C32A H32D . 0.99 ?
C33A O4A . 1.439(6) ?
C33A C34A . 1.496(6) ?
C33A H33C . 0.99 ?
C33A H33D . 0.99 ?
C34A O5A . 1.402(6) ?
C34A H34C . 0.99 ?
C34A H34D . 0.99 ?
C35A O5A . 1.435(6) ?
C35A C36A . 1.501(7) ?
C35A H35C . 0.99 ?
C35A H35D . 0.99 ?
C36A O6A . 1.399(6) ?
C36A H36C . 0.99 ?
C36A H36D . 0.99 ?
C37A O6A . 1.437(5) ?
C37A C38A . 1.503(7) ?
C37A H37C . 0.99 ?
C37A H37D . 0.99 ?
C38A O3A . 1.415(6) ?
C38A H38C . 0.99 ?
C38A H38D . 0.99 ?
O3A Li1 . 2.316(5) ?
O4A Li1 . 2.309(7) ?
O5A Li1 . 2.500(6) ?
O6A Li1 . 2.392(5) ?
C39 O7 . 1.423(5) ?
C39 C40 . 1.502(6) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 O8 . 1.430(5) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 O8 . 1.430(5) ?
C41 C42 . 1.496(5) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 O9 . 1.430(5) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 O9 . 1.418(5) ?
C43 C44 . 1.498(5) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 O10 . 1.428(5) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 O10 . 1.422(5) ?
C45 C46 . 1.494(5) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 O7 . 1.435(5) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
O7 Li1 . 2.400(7) ?
O8 Li1 . 2.257(7) ?
O9 Li1 . 2.466(7) ?
O10 Li1 . 2.249(7) ?
C39A O7A . 1.427(7) ?
C39A C40A . 1.495(6) ?
C39A H39C . 0.99 ?
C39A H39D . 0.99 ?
C40A O8A . 1.425(6) ?
C40A H40C . 0.99 ?
C40A H40D . 0.99 ?
C41A O8A . 1.435(7) ?
C41A C42A . 1.494(6) ?
C41A H41C . 0.99 ?
C41A H41D . 0.99 ?
C42A O9A . 1.415(6) ?
C42A H42C . 0.99 ?
C42A H42D . 0.99 ?
C43A O9A . 1.434(7) ?
C43A C44A . 1.497(6) ?
C43A H43C . 0.99 ?
C43A H43D . 0.99 ?
C44A O10A . 1.423(6) ?
C44A H44C . 0.99 ?
C44A H44D . 0.99 ?
C45A O10A . 1.432(7) ?
C45A C46A . 1.500(6) ?
C45A H45C . 0.99 ?
C45A H45D . 0.99 ?
C46A O7A . 1.422(6) ?
C46A H46C . 0.99 ?
C46A H46D . 0.99 ?
O7A Li1 . 2.400(10) ?
O8A Li1 . 2.266(9) ?
O9A Li1 . 2.421(10) ?
O10A Li1 . 2.237(10) ?
O11 C50 . 1.406(6) ?
O11 C47 . 1.522(6) ?
C47 C48 . 1.522(8) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.506(7) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.496(6) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
O11A C50A . 1.507(12) ?
O11A C47A . 1.590(12) ?
C47A C48A . 1.459(11) ?
C47A H47C . 0.99 ?
C47A H47D . 0.99 ?
C48A C49A . 1.496(13) ?
C48A H48C . 0.99 ?
C48A H48D . 0.99 ?
C49A C50A . 1.482(12) ?
C49A H49C . 0.99 ?
C49A H49D . 0.99 ?
C50A H50C . 0.99 ?
C50A H50D . 0.99 ?
O12 C51 . 1.405(6) ?
O12 C54 . 1.417(6) ?
C51 C52 . 1.521(7) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C53 . 1.512(8) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.487(8) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 B1 N1 . . 105.94(14) ?
N2 B1 C1 . . 111.52(15) ?
N1 B1 C1 . . 110.46(15) ?
N2 B1 C9 . . 110.51(15) ?
N1 B1 C9 . . 110.78(14) ?
C1 B1 C9 . . 107.66(14) ?
C19 B2 C20 . . 108.04(15) ?
C19 B2 C25 . . 125.91(16) ?
C20 B2 C25 . . 125.93(17) ?
C2 C1 B1 . . 173.44(19) ?
C1 C2 C3 . . 175.7(2) ?
C8 C3 C4 . . 118.36(17) ?
C8 C3 C2 . . 119.47(16) ?
C4 C3 C2 . . 122.17(17) ?
C5 C4 C3 . . 120.36(19) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C6 C5 C4 . . 120.77(18) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C7 . . 119.54(18) ?
C5 C6 H6 . . 120.2 ?
C7 C6 H6 . . 120.2 ?
C8 C7 C6 . . 119.90(19) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C7 C8 C3 . . 121.06(17) ?
C7 C8 H8 . . 119.5 ?
C3 C8 H8 . . 119.5 ?
C10 C9 C14 . . 115.77(17) ?
C10 C9 B1 . . 122.47(17) ?
C14 C9 B1 . . 121.76(16) ?
C11 C10 C9 . . 122.3(2) ?
C11 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
C12 C11 C10 . . 120.4(2) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C13 . . 118.9(2) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C12 C13 C14 . . 120.1(2) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C9 . . 122.49(19) ?
C13 C14 H14 . . 118.8 ?
C9 C14 H14 . . 118.8 ?
C16 C15 H15A . . 109.5 ?
C16 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C16 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N1 C16 C15 . . 113.36(15) ?
N1 C16 C17 . . 111.43(15) ?
C15 C16 C17 . . 110.50(16) ?
N1 C16 C18 . . 100.13(14) ?
C15 C16 C18 . . 110.20(16) ?
C17 C16 C18 . . 110.81(16) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O1 C18 C16 . . 105.90(15) ?
O1 C18 H18A . . 110.6 ?
C16 C18 H18A . . 110.6 ?
O1 C18 H18B . . 110.6 ?
C16 C18 H18B . . 110.6 ?
H18A C18 H18B . . 108.7 ?
N1 C19 O1 . . 110.20(15) ?
N1 C19 B2 . . 127.29(16) ?
O1 C19 B2 . . 122.41(15) ?
N2 C20 O2 . . 110.00(15) ?
N2 C20 B2 . . 126.54(16) ?
O2 C20 B2 . . 123.39(16) ?
O2 C21 C22 . . 105.54(15) ?
O2 C21 H21A . . 110.6 ?
C22 C21 H21A . . 110.6 ?
O2 C21 H21B . . 110.6 ?
C22 C21 H21B . . 110.6 ?
H21A C21 H21B . . 108.8 ?
N2 C22 C21 . . 100.21(14) ?
N2 C22 C23 . . 112.37(15) ?
C21 C22 C23 . . 110.19(16) ?
N2 C22 C24 . . 111.26(15) ?
C21 C22 C24 . . 111.82(16) ?
C23 C22 C24 . . 110.61(15) ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 C30 . . 114.33(16) ?
C26 C25 B2 . . 122.77(16) ?
C30 C25 B2 . . 122.86(17) ?
C27 C26 C25 . . 122.99(18) ?
C27 C26 H26 . . 118.5 ?
C25 C26 H26 . . 118.5 ?
C26 C27 C28 . . 120.75(19) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C29 C28 C27 . . 118.47(17) ?
C29 C28 H28 . . 120.8 ?
C27 C28 H28 . . 120.8 ?
C28 C29 C30 . . 120.88(18) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C29 C30 C25 . . 122.58(18) ?
C29 C30 H30 . . 118.7 ?
C25 C30 H30 . . 118.7 ?
O3 C31 C32 . . 111.2(4) ?
O3 C31 H31A . . 109.4 ?
C32 C31 H31A . . 109.4 ?
O3 C31 H31B . . 109.4 ?
C32 C31 H31B . . 109.4 ?
H31A C31 H31B . . 108.0 ?
O4 C32 C31 . . 109.4(4) ?
O4 C32 H32A . . 109.8 ?
C31 C32 H32A . . 109.8 ?
O4 C32 H32B . . 109.8 ?
C31 C32 H32B . . 109.8 ?
H32A C32 H32B . . 108.2 ?
O4 C33 C34 . . 110.3(5) ?
O4 C33 H33A . . 109.6 ?
C34 C33 H33A . . 109.6 ?
O4 C33 H33B . . 109.6 ?
C34 C33 H33B . . 109.6 ?
H33A C33 H33B . . 108.1 ?
O5 C34 C33 . . 106.6(4) ?
O5 C34 H34A . . 110.4 ?
C33 C34 H34A . . 110.4 ?
O5 C34 H34B . . 110.4 ?
C33 C34 H34B . . 110.4 ?
H34A C34 H34B . . 108.6 ?
O5 C35 C36 . . 111.2(5) ?
O5 C35 H35A . . 109.4 ?
C36 C35 H35A . . 109.4 ?
O5 C35 H35B . . 109.4 ?
C36 C35 H35B . . 109.4 ?
H35A C35 H35B . . 108.0 ?
O6 C36 C35 . . 109.3(4) ?
O6 C36 H36A . . 109.8 ?
C35 C36 H36A . . 109.8 ?
O6 C36 H36B . . 109.8 ?
C35 C36 H36B . . 109.8 ?
H36A C36 H36B . . 108.3 ?
O6 C37 C38 . . 112.2(5) ?
O6 C37 H37A . . 109.2 ?
C38 C37 H37A . . 109.2 ?
O6 C37 H37B . . 109.2 ?
C38 C37 H37B . . 109.2 ?
H37A C37 H37B . . 107.9 ?
O3 C38 C37 . . 106.4(4) ?
O3 C38 H38A . . 110.5 ?
C37 C38 H38A . . 110.5 ?
O3 C38 H38B . . 110.5 ?
C37 C38 H38B . . 110.5 ?
H38A C38 H38B . . 108.6 ?
C31 O3 C38 . . 113.7(4) ?
C31 O3 Li1 . . 107.5(3) ?
C38 O3 Li1 . . 111.0(3) ?
C32 O4 C33 . . 116.1(5) ?
C32 O4 Li1 . . 116.1(4) ?
C33 O4 Li1 . . 108.5(4) ?
C34 O5 C35 . . 111.1(4) ?
C34 O5 Li1 . . 112.7(3) ?
C35 O5 Li1 . . 108.1(3) ?
C36 O6 C37 . . 113.9(4) ?
C36 O6 Li1 . . 114.1(3) ?
C37 O6 Li1 . . 113.9(4) ?
O3A C31A C32A . . 106.8(4) ?
O3A C31A H31C . . 110.4 ?
C32A C31A H31C . . 110.4 ?
O3A C31A H31D . . 110.4 ?
C32A C31A H31D . . 110.4 ?
H31C C31A H31D . . 108.6 ?
O4A C32A C31A . . 108.4(5) ?
O4A C32A H32C . . 110.0 ?
C31A C32A H32C . . 110.0 ?
O4A C32A H32D . . 110.0 ?
C31A C32A H32D . . 110.0 ?
H32C C32A H32D . . 108.4 ?
O4A C33A C34A . . 108.5(5) ?
O4A C33A H33C . . 110.0 ?
C34A C33A H33C . . 110.0 ?
O4A C33A H33D . . 110.0 ?
C34A C33A H33D . . 110.0 ?
H33C C33A H33D . . 108.4 ?
O5A C34A C33A . . 111.3(5) ?
O5A C34A H34C . . 109.4 ?
C33A C34A H34C . . 109.4 ?
O5A C34A H34D . . 109.4 ?
C33A C34A H34D . . 109.4 ?
H34C C34A H34D . . 108.0 ?
O5A C35A C36A . . 106.7(5) ?
O5A C35A H35C . . 110.4 ?
C36A C35A H35C . . 110.4 ?
O5A C35A H35D . . 110.4 ?
C36A C35A H35D . . 110.4 ?
H35C C35A H35D . . 108.6 ?
O6A C36A C35A . . 110.9(5) ?
O6A C36A H36C . . 109.5 ?
C35A C36A H36C . . 109.5 ?
O6A C36A H36D . . 109.5 ?
C35A C36A H36D . . 109.5 ?
H36C C36A H36D . . 108.1 ?
O6A C37A C38A . . 107.5(4) ?
O6A C37A H37C . . 110.2 ?
C38A C37A H37C . . 110.2 ?
O6A C37A H37D . . 110.2 ?
C38A C37A H37D . . 110.2 ?
H37C C37A H37D . . 108.5 ?
O3A C38A C37A . . 110.6(5) ?
O3A C38A H38C . . 109.5 ?
C37A C38A H38C . . 109.5 ?
O3A C38A H38D . . 109.5 ?
C37A C38A H38D . . 109.5 ?
H38C C38A H38D . . 108.1 ?
C38A O3A C31A . . 113.9(4) ?
C38A O3A Li1 . . 110.8(4) ?
C31A O3A Li1 . . 113.5(3) ?
C32A O4A C33A . . 114.1(6) ?
C32A O4A Li1 . . 109.8(4) ?
C33A O4A Li1 . . 117.8(4) ?
C34A O5A C35A . . 113.6(5) ?
C34A O5A Li1 . . 108.6(4) ?
C35A O5A Li1 . . 111.5(3) ?
C36A O6A C37A . . 114.7(5) ?
C36A O6A Li1 . . 112.7(4) ?
C37A O6A Li1 . . 112.7(3) ?
O7 C39 C40 . . 110.7(5) ?
O7 C39 H39A . . 109.5 ?
C40 C39 H39A . . 109.5 ?
O7 C39 H39B . . 109.5 ?
C40 C39 H39B . . 109.5 ?
H39A C39 H39B . . 108.1 ?
O8 C40 C39 . . 107.4(4) ?
O8 C40 H40A . . 110.2 ?
C39 C40 H40A . . 110.2 ?
O8 C40 H40B . . 110.2 ?
C39 C40 H40B . . 110.2 ?
H40A C40 H40B . . 108.5 ?
O8 C41 C42 . . 111.0(4) ?
O8 C41 H41A . . 109.4 ?
C42 C41 H41A . . 109.4 ?
O8 C41 H41B . . 109.4 ?
C42 C41 H41B . . 109.4 ?
H41A C41 H41B . . 108.0 ?
O9 C42 C41 . . 107.1(4) ?
O9 C42 H42A . . 110.3 ?
C41 C42 H42A . . 110.3 ?
O9 C42 H42B . . 110.3 ?
C41 C42 H42B . . 110.3 ?
H42A C42 H42B . . 108.6 ?
O9 C43 C44 . . 111.4(4) ?
O9 C43 H43A . . 109.4 ?
C44 C43 H43A . . 109.4 ?
O9 C43 H43B . . 109.4 ?
C44 C43 H43B . . 109.4 ?
H43A C43 H43B . . 108.0 ?
O10 C44 C43 . . 108.0(4) ?
O10 C44 H44A . . 110.1 ?
C43 C44 H44A . . 110.1 ?
O10 C44 H44B . . 110.1 ?
C43 C44 H44B . . 110.1 ?
H44A C44 H44B . . 108.4 ?
O10 C45 C46 . . 110.9(4) ?
O10 C45 H45A . . 109.5 ?
C46 C45 H45A . . 109.5 ?
O10 C45 H45B . . 109.5 ?
C46 C45 H45B . . 109.5 ?
H45A C45 H45B . . 108.1 ?
O7 C46 C45 . . 108.1(4) ?
O7 C46 H46A . . 110.1 ?
C45 C46 H46A . . 110.1 ?
O7 C46 H46B . . 110.1 ?
C45 C46 H46B . . 110.1 ?
H46A C46 H46B . . 108.4 ?
C39 O7 C46 . . 114.2(5) ?
C39 O7 Li1 . . 107.9(4) ?
C46 O7 Li1 . . 111.5(4) ?
C40 O8 C41 . . 113.3(4) ?
C40 O8 Li1 . . 115.8(3) ?
C41 O8 Li1 . . 113.6(3) ?
C43 O9 C42 . . 114.6(5) ?
C43 O9 Li1 . . 107.1(3) ?
C42 O9 Li1 . . 111.4(3) ?
C45 O10 C44 . . 113.3(5) ?
C45 O10 Li1 . . 112.6(4) ?
C44 O10 Li1 . . 117.5(4) ?
O7A C39A C40A . . 108.2(6) ?
O7A C39A H39C . . 110.1 ?
C40A C39A H39C . . 110.1 ?
O7A C39A H39D . . 110.1 ?
C40A C39A H39D . . 110.1 ?
H39C C39A H39D . . 108.4 ?
O8A C40A C39A . . 110.0(6) ?
O8A C40A H40C . . 109.7 ?
C39A C40A H40C . . 109.7 ?
O8A C40A H40D . . 109.7 ?
C39A C40A H40D . . 109.7 ?
H40C C40A H40D . . 108.2 ?
O8A C41A C42A . . 107.3(5) ?
O8A C41A H41C . . 110.2 ?
C42A C41A H41C . . 110.2 ?
O8A C41A H41D . . 110.2 ?
C42A C41A H41D . . 110.2 ?
H41C C41A H41D . . 108.5 ?
O9A C42A C41A . . 111.6(5) ?
O9A C42A H42C . . 109.3 ?
C41A C42A H42C . . 109.3 ?
O9A C42A H42D . . 109.3 ?
C41A C42A H42D . . 109.3 ?
H42C C42A H42D . . 108.0 ?
O9A C43A C44A . . 107.8(5) ?
O9A C43A H43C . . 110.1 ?
C44A C43A H43C . . 110.1 ?
O9A C43A H43D . . 110.1 ?
C44A C43A H43D . . 110.1 ?
H43C C43A H43D . . 108.5 ?
O10A C44A C43A . . 109.9(6) ?
O10A C44A H44C . . 109.7 ?
C43A C44A H44C . . 109.7 ?
O10A C44A H44D . . 109.7 ?
C43A C44A H44D . . 109.7 ?
H44C C44A H44D . . 108.2 ?
O10A C45A C46A . . 108.5(5) ?
O10A C45A H45C . . 110.0 ?
C46A C45A H45C . . 110.0 ?
O10A C45A H45D . . 110.0 ?
C46A C45A H45D . . 110.0 ?
H45C C45A H45D . . 108.4 ?
O7A C46A C45A . . 109.9(5) ?
O7A C46A H46C . . 109.7 ?
C45A C46A H46C . . 109.7 ?
O7A C46A H46D . . 109.7 ?
C45A C46A H46D . . 109.7 ?
H46C C46A H46D . . 108.2 ?
C46A O7A C39A . . 114.3(7) ?
C46A O7A Li1 . . 108.4(5) ?
C39A O7A Li1 . . 111.1(5) ?
C40A O8A C41A . . 114.1(6) ?
C40A O8A Li1 . . 111.5(4) ?
C41A O8A Li1 . . 115.7(5) ?
C42A O9A C43A . . 113.7(7) ?
C42A O9A Li1 . . 108.6(5) ?
C43A O9A Li1 . . 110.5(5) ?
C44A O10A C45A . . 114.4(8) ?
C44A O10A Li1 . . 112.7(5) ?
C45A O10A Li1 . . 115.0(5) ?
C50 O11 C47 . . 100.8(4) ?
C48 C47 O11 . . 98.5(5) ?
C48 C47 H47A . . 112.1 ?
O11 C47 H47A . . 112.1 ?
C48 C47 H47B . . 112.1 ?
O11 C47 H47B . . 112.1 ?
H47A C47 H47B . . 109.7 ?
C49 C48 C47 . . 104.7(4) ?
C49 C48 H48A . . 110.8 ?
C47 C48 H48A . . 110.8 ?
C49 C48 H48B . . 110.8 ?
C47 C48 H48B . . 110.8 ?
H48A C48 H48B . . 108.9 ?
C50 C49 C48 . . 103.5(4) ?
C50 C49 H49A . . 111.1 ?
C48 C49 H49A . . 111.1 ?
C50 C49 H49B . . 111.1 ?
C48 C49 H49B . . 111.1 ?
H49A C49 H49B . . 109.0 ?
O11 C50 C49 . . 106.1(4) ?
O11 C50 H50A . . 110.5 ?
C49 C50 H50A . . 110.5 ?
O11 C50 H50B . . 110.5 ?
C49 C50 H50B . . 110.5 ?
H50A C50 H50B . . 108.7 ?
C50A O11A C47A . . 87.0(8) ?
C48A C47A O11A . . 91.9(8) ?
C48A C47A H47C . . 113.3 ?
O11A C47A H47C . . 113.3 ?
C48A C47A H47D . . 113.3 ?
O11A C47A H47D . . 113.3 ?
H47C C47A H47D . . 110.6 ?
C47A C48A C49A . . 93.6(9) ?
C47A C48A H48C . . 113.0 ?
C49A C48A H48C . . 113.0 ?
C47A C48A H48D . . 113.0 ?
C49A C48A H48D . . 113.0 ?
H48C C48A H48D . . 110.4 ?
C50A C49A C48A . . 102.5(9) ?
C50A C49A H49C . . 111.3 ?
C48A C49A H49C . . 111.3 ?
C50A C49A H49D . . 111.3 ?
C48A C49A H49D . . 111.3 ?
H49C C49A H49D . . 109.2 ?
C49A C50A O11A . . 104.5(9) ?
C49A C50A H50C . . 110.8 ?
O11A C50A H50C . . 110.8 ?
C49A C50A H50D . . 110.8 ?
O11A C50A H50D . . 110.8 ?
H50C C50A H50D . . 108.9 ?
C51 O12 C54 . . 109.4(4) ?
O12 C51 C52 . . 107.6(5) ?
O12 C51 H51A . . 110.2 ?
C52 C51 H51A . . 110.2 ?
O12 C51 H51B . . 110.2 ?
C52 C51 H51B . . 110.2 ?
H51A C51 H51B . . 108.5 ?
C53 C52 C51 . . 104.0(5) ?
C53 C52 H52A . . 111.0 ?
C51 C52 H52A . . 111.0 ?
C53 C52 H52B . . 111.0 ?
C51 C52 H52B . . 111.0 ?
H52A C52 H52B . . 109.0 ?
C54 C53 C52 . . 104.2(6) ?
C54 C53 H53A . . 110.9 ?
C52 C53 H53A . . 110.9 ?
C54 C53 H53B . . 110.9 ?
C52 C53 H53B . . 110.9 ?
H53A C53 H53B . . 108.9 ?
O12 C54 C53 . . 105.9(5) ?
O12 C54 H54A . . 110.5 ?
C53 C54 H54A . . 110.5 ?
O12 C54 H54B . . 110.5 ?
C53 C54 H54B . . 110.5 ?
H54A C54 H54B . . 108.7 ?
O10 Li1 O8 . . 108.8(3) ?
O10A Li1 O8A . . 110.3(3) ?
O10 Li1 O6 . . 77.3(2) ?
O8 Li1 O6 . . 149.9(2) ?
O10A Li1 O4A . . 140.5(3) ?
O8A Li1 O4A . . 81.0(3) ?
O10A Li1 O3A . . 82.1(3) ?
O8A Li1 O3A . . 148.7(2) ?
O4A Li1 O3A . . 72.4(2) ?
O10 Li1 O4 . . 146.5(2) ?
O8 Li1 O4 . . 83.9(2) ?
O6 Li1 O4 . . 107.5(2) ?
O10 Li1 O5 . . 138.2(2) ?
O8 Li1 O5 . . 84.4(2) ?
O6 Li1 O5 . . 73.46(16) ?
O4 Li1 O5 . . 72.08(18) ?
O10A Li1 O6A . . 90.2(3) ?
O8A Li1 O6A . . 134.3(2) ?
O4A Li1 O6A . . 109.0(3) ?
O3A Li1 O6A . . 71.71(15) ?
O10 Li1 O7 . . 72.41(18) ?
O8 Li1 O7 . . 72.48(18) ?
O6 Li1 O7 . . 135.4(2) ?
O4 Li1 O7 . . 82.9(2) ?
O5 Li1 O7 . . 147.5(2) ?
O10A Li1 O7A . . 72.9(2) ?
O8A Li1 O7A . . 72.4(2) ?
O4A Li1 O7A . . 75.3(3) ?
O3A Li1 O7A . . 85.0(2) ?
O6A Li1 O7A . . 153.0(2) ?
C19 N1 C16 . . 111.15(14) ?
C19 N1 B1 . . 120.69(15) ?
C16 N1 B1 . . 128.16(14) ?
C20 N2 C22 . . 111.07(14) ?
C20 N2 B1 . . 121.59(14) ?
C22 N2 B1 . . 127.18(14) ?
C19 O1 C18 . . 108.60(13) ?
C20 O2 C21 . . 107.88(14) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei743m
_database_code_depnum_ccdc_archive 'CCDC 1569032'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H79 B2 Li N4 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         956.73

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7547(3)
_cell_length_b                   28.7561(8)
_cell_length_c                   15.7165(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.0772(12)
_cell_angle_gamma                90
_cell_volume                     5050.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.3759
_cell_measurement_theta_max      24.8820
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.179
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064

_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            48424
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_reflns_number_total             8908
_reflns_number_gt                7536
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1614
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.150
_refine_ls_number_reflns         8908
_refine_ls_number_parameters     903
_refine_ls_number_restraints     1644
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+9.0846P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O12 0.2950(4) 0.13237(14) 0.0268(4) 0.0726(14) Uani d U P D 0.816(7) A 1
C C48 0.3200(6) 0.1705(2) 0.0843(4) 0.0585(16) Uani d U P D 0.816(7) A 1
H H48A 0.3182 0.1617 0.1448 0.07 Uiso calc U P R 0.816(7) A 1
H H48B 0.2624 0.196 0.061 0.07 Uiso calc U P R 0.816(7) A 1
C C49 0.4406(5) 0.1836(2) 0.0857(4) 0.0709(17) Uani d U P D 0.816(7) A 1
H H49A 0.5014 0.1656 0.1316 0.085 Uiso calc U P R 0.816(7) A 1
H H49B 0.4545 0.2172 0.099 0.085 Uiso calc U P R 0.816(7) A 1
C C50 0.4465(8) 0.1727(4) -0.0062(6) 0.096(2) Uani d U P D 0.816(7) A 1
H H50A 0.4214 0.1997 -0.0469 0.115 Uiso calc U P R 0.816(7) A 1
H H50B 0.528 0.163 -0.0044 0.115 Uiso calc U P R 0.816(7) A 1
C C51 0.3653(6) 0.1360(2) -0.0320(5) 0.0758(18) Uani d U P D 0.816(7) A 1
H H51A 0.4093 0.1066 -0.0311 0.091 Uiso calc U P R 0.816(7) A 1
H H51B 0.3124 0.1413 -0.0939 0.091 Uiso calc U P R 0.816(7) A 1
O O12A 0.2623(17) 0.1557(9) -0.0264(15) 0.086(4) Uani d U P D 0.184(7) A 2
C C48A 0.300(3) 0.1717(13) 0.0632(18) 0.072(4) Uani d U P D 0.184(7) A 2
H H48C 0.3466 0.1478 0.105 0.086 Uiso calc U P R 0.184(7) A 2
H H48D 0.2318 0.182 0.0828 0.086 Uiso calc U P R 0.184(7) A 2
C C49A 0.376(2) 0.2112(9) 0.0540(17) 0.073(4) Uani d U P D 0.184(7) A 2
H H49C 0.4226 0.2244 0.1127 0.087 Uiso calc U P R 0.184(7) A 2
H H49D 0.3292 0.2361 0.0151 0.087 Uiso calc U P R 0.184(7) A 2
C C50A 0.454(2) 0.1845(14) 0.010(2) 0.078(4) Uani d U P D 0.184(7) A 2
H H50C 0.5082 0.2049 -0.0107 0.093 Uiso calc U P R 0.184(7) A 2
H H50D 0.5003 0.1593 0.0479 0.093 Uiso calc U P R 0.184(7) A 2
C C51A 0.353(2) 0.1669(13) -0.0650(17) 0.089(5) Uani d U P D 0.184(7) A 2
H H51C 0.325 0.1909 -0.1119 0.107 Uiso calc U P R 0.184(7) A 2
H H51D 0.3772 0.1389 -0.092 0.107 Uiso calc U P R 0.184(7) A 2
O O11 0.3238(4) 0.13091(13) 0.4826(3) 0.0470(11) Uani d U P D 0.633(3) B 1
C C44 0.3180(6) 0.1709(2) 0.4288(5) 0.0429(15) Uani d U P D 0.633(3) B 1
H H44A 0.2799 0.1631 0.3649 0.051 Uiso calc U P R 0.633(3) B 1
H H44B 0.3995 0.1829 0.4364 0.051 Uiso calc U P R 0.633(3) B 1
C C45 0.2461(8) 0.2065(3) 0.4577(7) 0.064(2) Uani d U P D 0.633(3) B 1
H H45A 0.2051 0.2278 0.4082 0.077 Uiso calc U P R 0.633(3) B 1
H H45B 0.2957 0.2248 0.5092 0.077 Uiso calc U P R 0.633(3) B 1
C C46 0.1567(7) 0.1749(3) 0.4843(7) 0.0732(19) Uani d U P D 0.633(3) B 1
H H46A 0.1344 0.1884 0.5348 0.088 Uiso calc U P R 0.633(3) B 1
H H46B 0.0833 0.1701 0.4331 0.088 Uiso calc U P R 0.633(3) B 1
C C47 0.2220(7) 0.1311(2) 0.5105(7) 0.0610(17) Uani d U P D 0.633(3) B 1
H H47A 0.2457 0.1275 0.5763 0.073 Uiso calc U P R 0.633(3) B 1
H H47B 0.1696 0.1047 0.4829 0.073 Uiso calc U P R 0.633(3) B 1
O O11A 0.280(2) 0.1987(8) 0.4559(14) 0.072(3) Uani d U P D 0.187(3) C 2
C C44A 0.180(2) 0.1719(7) 0.4030(13) 0.065(4) Uani d U P D 0.187(3) C 2
H H44C 0.1893 0.1638 0.3442 0.078 Uiso calc U P R 0.187(3) C 2
H H44D 0.1039 0.1888 0.3935 0.078 Uiso calc U P R 0.187(3) C 2
C C45A 0.186(2) 0.1302(6) 0.4586(14) 0.059(4) Uani d U P D 0.187(3) C 2
H H45C 0.2545 0.11 0.4586 0.07 Uiso calc U P R 0.187(3) C 2
H H45D 0.1112 0.1121 0.4389 0.07 Uiso calc U P R 0.187(3) C 2
C C46A 0.205(3) 0.1526(8) 0.5493(13) 0.065(4) Uani d U P D 0.187(3) C 2
H H46C 0.1276 0.157 0.5612 0.078 Uiso calc U P R 0.187(3) C 2
H H46D 0.2583 0.1335 0.5978 0.078 Uiso calc U P R 0.187(3) C 2
C C47A 0.260(2) 0.1971(6) 0.5419(13) 0.061(3) Uani d U P D 0.187(3) C 2
H H47C 0.2063 0.2229 0.5469 0.073 Uiso calc U P R 0.187(3) C 2
H H47D 0.3365 0.2004 0.5905 0.073 Uiso calc U P R 0.187(3) C 2
O O11B 0.3520(14) 0.1701(6) 0.5463(11) 0.071(3) Uani d U P D 0.180(3) D 3
C C44B 0.2519(18) 0.1833(9) 0.5716(16) 0.069(4) Uani d U P D 0.180(3) D 3
H H44E 0.2315 0.2164 0.5573 0.083 Uiso calc U P R 0.180(3) D 3
H H44F 0.2662 0.1782 0.6364 0.083 Uiso calc U P R 0.180(3) D 3
C C45B 0.1580(19) 0.1528(9) 0.5180(16) 0.064(4) Uani d U P D 0.180(3) D 3
H H45E 0.0777 0.1624 0.5194 0.076 Uiso calc U P R 0.180(3) D 3
H H45F 0.1723 0.1199 0.5369 0.076 Uiso calc U P R 0.180(3) D 3
C C46B 0.174(2) 0.1614(10) 0.4261(14) 0.066(3) Uani d U P D 0.180(3) D 3
H H46E 0.1367 0.1366 0.3827 0.079 Uiso calc U P R 0.180(3) D 3
H H46F 0.1428 0.1921 0.4013 0.079 Uiso calc U P R 0.180(3) D 3
C C47B 0.307(2) 0.1597(13) 0.4517(14) 0.064(3) Uani d U P D 0.180(3) D 3
H H47E 0.3333 0.1284 0.4396 0.077 Uiso calc U P R 0.180(3) D 3
H H47F 0.3362 0.1828 0.4169 0.077 Uiso calc U P R 0.180(3) D 3
B B1 0.8015(6) 0.3074(2) 0.2602(5) 0.0222(15) Uani d U P D 0.624(3) E 1
C C11 0.6839(7) 0.2793(2) 0.2690(4) 0.0255(13) Uani d U P D 0.624(3) E 1
C C12 0.6801(6) 0.23354(18) 0.2966(3) 0.0335(12) Uani d U P D 0.624(3) E 1
H H12 0.748 0.2141 0.3049 0.04 Uiso calc U P R 0.624(3) E 1
C C13 0.5772(6) 0.2158(2) 0.3124(4) 0.0411(15) Uani d U P D 0.624(3) E 1
H H13 0.5776 0.1847 0.3327 0.049 Uiso calc U P R 0.624(3) E 1
C C14 0.4770(6) 0.2420(2) 0.2993(4) 0.0441(14) Uani d U P D 0.624(3) E 1
H H14 0.4075 0.2292 0.3089 0.053 Uiso calc U P R 0.624(3) E 1
C C15 0.4780(5) 0.2872(2) 0.2721(4) 0.0404(13) Uani d U P D 0.624(3) E 1
H H15 0.409 0.3062 0.2624 0.048 Uiso calc U P R 0.624(3) E 1
C C16 0.5808(10) 0.3048(3) 0.2589(9) 0.0314(19) Uani d U P D 0.624(3) E 1
H H16 0.5806 0.3365 0.2418 0.038 Uiso calc U P R 0.624(3) E 1
C C17 0.9061(5) 0.27402(18) 0.2466(3) 0.0265(11) Uani d U P D 0.624(3) E 1
C C18 1.0102(6) 0.2161(2) 0.2205(4) 0.0439(14) Uani d U P D 0.624(3) E 1
H H18 1.0322 0.1857 0.2083 0.053 Uiso calc U P R 0.624(3) E 1
C C19 1.0818(6) 0.2533(2) 0.2324(4) 0.0420(14) Uani d U P D 0.624(3) E 1
H H19 1.1615 0.2541 0.23 0.05 Uiso calc U P R 0.624(3) E 1
C C20 1.0603(8) 0.3381(2) 0.2634(7) 0.0341(17) Uani d U P D 0.624(3) E 1
H H20A 0.9928 0.3595 0.2414 0.051 Uiso calc U P R 0.624(3) E 1
H H20B 1.1182 0.3435 0.231 0.051 Uiso calc U P R 0.624(3) E 1
H H20C 1.0991 0.3433 0.3275 0.051 Uiso calc U P R 0.624(3) E 1
N N1 0.759(2) 0.3420(3) 0.1796(5) 0.019(3) Uani d U P D 0.624(3) E 1
N N2 0.8531(15) 0.3383(2) 0.3468(5) 0.018(2) Uani d U P D 0.624(3) E 1
N N3 0.9000(4) 0.22802(14) 0.2284(3) 0.0341(11) Uani d U P D 0.624(3) E 1
N N4 1.0170(5) 0.2901(2) 0.2488(4) 0.0305(13) Uani d U P D 0.624(3) E 1
B B1A 0.8414(9) 0.3070(4) 0.2629(8) 0.020(2) Uani d U P D 0.376(3) E 2
C C11A 0.9667(10) 0.2888(4) 0.2479(7) 0.024(2) Uani d U P D 0.376(3) E 2
C C12A 0.9873(9) 0.2437(3) 0.2214(5) 0.0310(18) Uani d U P D 0.376(3) E 2
H H12A 0.9278 0.2203 0.2137 0.037 Uiso calc U P R 0.376(3) E 2
C C13A 1.0940(9) 0.2336(4) 0.2066(6) 0.036(2) Uani d U P D 0.376(3) E 2
H H13A 1.1088 0.2026 0.192 0.043 Uiso calc U P R 0.376(3) E 2
C C14A 1.1813(9) 0.2674(3) 0.2125(6) 0.044(2) Uani d U P D 0.376(3) E 2
H H14A 1.2528 0.2599 0.1994 0.053 Uiso calc U P R 0.376(3) E 2
C C15A 1.1617(8) 0.3120(3) 0.2377(6) 0.042(2) Uani d U P D 0.376(3) E 2
H H15A 1.2195 0.3358 0.2426 0.051 Uiso calc U P R 0.376(3) E 2
C C16A 1.0564(12) 0.3211(5) 0.2555(10) 0.031(3) Uani d U P D 0.376(3) E 2
H H16A 1.0446 0.3516 0.2743 0.037 Uiso calc U P R 0.376(3) E 2
C C17A 0.7532(8) 0.2658(3) 0.2751(5) 0.0242(16) Uani d U P D 0.376(3) E 2
C C18A 0.6784(8) 0.1990(3) 0.2970(6) 0.0377(19) Uani d U P D 0.376(3) E 2
H H18A 0.6714 0.1668 0.3073 0.045 Uiso calc U P R 0.376(3) E 2
C C19A 0.5926(11) 0.2301(3) 0.2903(8) 0.036(2) Uani d U P D 0.376(3) E 2
H H19A 0.5147 0.2244 0.294 0.044 Uiso calc U P R 0.376(3) E 2
C C20A 0.5760(18) 0.3166(5) 0.2657(18) 0.036(4) Uani d U P D 0.376(3) E 2
H H20D 0.633 0.342 0.2879 0.053 Uiso calc U P R 0.376(3) E 2
H H20E 0.5188 0.3157 0.2997 0.053 Uiso calc U P R 0.376(3) E 2
H H20F 0.5329 0.3216 0.2022 0.053 Uiso calc U P R 0.376(3) E 2
N N1A 0.775(4) 0.3409(4) 0.1828(8) 0.019(4) Uani d U P D 0.376(3) E 2
N N2A 0.875(3) 0.3391(4) 0.3482(7) 0.017(4) Uani d U P D 0.376(3) E 2
N N3A 0.7790(6) 0.2200(2) 0.2870(5) 0.0315(16) Uani d U P D 0.376(3) E 2
N N4A 0.6400(8) 0.2729(3) 0.2767(6) 0.0263(19) Uani d U P D 0.376(3) E 2
B B2 0.8038(3) 0.41712(11) 0.2709(2) 0.0209(7) Uani d . . . 1.0 . .
C C1 0.7598(3) 0.38826(9) 0.18737(18) 0.0212(6) Uani d . . D 1.0 . .
C C2 0.6545(3) 0.36990(10) 0.0439(2) 0.0283(7) Uani d . . . 1.0 . .
H H2A 0.6588 0.3759 -0.017 0.034 Uiso calc U . R 1.0 . .
H H2B 0.5697 0.3656 0.0406 0.034 Uiso calc U . R 1.0 . .
C C3 0.7281(3) 0.32758(10) 0.08474(18) 0.0252(6) Uani d . . D 1.0 . .
C C4 0.8367(3) 0.32333(11) 0.0510(2) 0.0307(7) Uani d . . . 1.0 . .
H H4A 0.8841 0.352 0.0649 0.046 Uiso calc U . R 1.0 . .
H H4B 0.8094 0.3184 -0.0139 0.046 Uiso calc U . R 1.0 . .
H H4C 0.8861 0.2969 0.0805 0.046 Uiso calc U . R 1.0 . .
C C5 0.6533(3) 0.28338(10) 0.0653(2) 0.0316(7) Uani d . . . 1.0 . .
H H5A 0.7009 0.2573 0.098 0.047 Uiso calc U . R 1.0 . .
H H5B 0.6286 0.2769 0.001 0.047 Uiso calc U . R 1.0 . .
H H5C 0.5821 0.2875 0.0845 0.047 Uiso calc U . R 1.0 . .
C C6 0.8555(3) 0.38536(9) 0.34890(18) 0.0210(6) Uani d . . D 1.0 . .
C C7 0.9706(3) 0.36312(10) 0.48751(19) 0.0263(7) Uani d . . . 1.0 . .
H H7A 0.9696 0.3652 0.5502 0.032 Uiso calc U . R 1.0 . .
H H7B 1.0547 0.3621 0.4873 0.032 Uiso calc U . R 1.0 . .
C C8 0.9015(3) 0.32061(10) 0.44074(19) 0.0290(7) Uani d . . D 1.0 . .
C C9 0.9827(4) 0.27823(11) 0.4539(2) 0.0418(9) Uani d . . . 1.0 . .
H H9A 0.9378 0.252 0.4197 0.063 Uiso calc U . R 1.0 . .
H H9B 1.0116 0.2701 0.5176 0.063 Uiso calc U . R 1.0 . .
H H9C 1.0511 0.2853 0.4329 0.063 Uiso calc U . R 1.0 . .
C C10 0.7951(3) 0.31146(12) 0.4750(2) 0.0389(9) Uani d . . . 1.0 . .
H H10A 0.7451 0.3394 0.4666 0.058 Uiso calc U . R 1.0 . .
H H10B 0.8244 0.3036 0.5388 0.058 Uiso calc U . R 1.0 . .
H H10C 0.7477 0.2855 0.4416 0.058 Uiso calc U . R 1.0 . .
C C22 0.8090(2) 0.47169(9) 0.27440(19) 0.0208(6) Uani d . . . 1.0 . .
C C23 0.7818(2) 0.49970(10) 0.1972(2) 0.0235(6) Uani d . . . 1.0 . .
H H23 0.7515 0.4852 0.1403 0.028 Uiso calc U . R 1.0 . .
C C24 0.7977(3) 0.54789(10) 0.2008(2) 0.0284(7) Uani d . . . 1.0 . .
H H24 0.7781 0.5654 0.147 0.034 Uiso calc U . R 1.0 . .
C C25 0.8419(3) 0.57031(10) 0.2829(2) 0.0304(7) Uani d . . . 1.0 . .
H H25 0.8551 0.6029 0.2856 0.037 Uiso calc U . R 1.0 . .
C C26 0.8664(3) 0.54416(10) 0.3607(2) 0.0275(7) Uani d . . . 1.0 . .
H H26 0.895 0.5591 0.4172 0.033 Uiso calc U . R 1.0 . .
C C27 0.8496(3) 0.49646(10) 0.3568(2) 0.0242(6) Uani d . . . 1.0 . .
H H27 0.8658 0.4796 0.4113 0.029 Uiso calc U . R 1.0 . .
C C28 0.1971(3) 0.56995(12) 0.3749(2) 0.0352(8) Uani d . . . 1.0 . .
H H28A 0.2077 0.5798 0.4373 0.042 Uiso calc U . R 1.0 . .
H H28B 0.1108 0.5648 0.3443 0.042 Uiso calc U . R 1.0 . .
C C29 0.2448(3) 0.60618(12) 0.3272(2) 0.0368(8) Uani d . . . 1.0 . .
H H29A 0.1999 0.6355 0.3251 0.044 Uiso calc U . R 1.0 . .
H H29B 0.3299 0.6122 0.3604 0.044 Uiso calc U . R 1.0 . .
C C30 0.1194(3) 0.60070(11) 0.1748(2) 0.0339(7) Uani d . . . 1.0 . .
H H30A 0.1106 0.6342 0.1597 0.041 Uiso calc U . R 1.0 . .
H H30B 0.0551 0.5915 0.1997 0.041 Uiso calc U . R 1.0 . .
C C31 0.1127(3) 0.57233(11) 0.0928(2) 0.0322(7) Uani d . . . 1.0 . .
H H31A 0.0329 0.5765 0.048 0.039 Uiso calc U . R 1.0 . .
H H31B 0.1735 0.5837 0.0662 0.039 Uiso calc U . R 1.0 . .
C C32 0.0308(3) 0.50083(12) 0.1244(2) 0.0307(7) Uani d . . . 1.0 . .
H H32A -0.0317 0.497 0.0658 0.037 Uiso calc U . R 1.0 . .
H H32B -0.0032 0.5191 0.1641 0.037 Uiso calc U . R 1.0 . .
C C33 0.0717(3) 0.45420(11) 0.1650(2) 0.0301(7) Uani d . . . 1.0 . .
H H33A 0.0026 0.437 0.1727 0.036 Uiso calc U . R 1.0 . .
H H33B 0.104 0.436 0.1242 0.036 Uiso calc U . R 1.0 . .
C C34 0.1120(3) 0.46870(12) 0.3206(2) 0.0321(7) Uani d . . . 1.0 . .
H H34A 0.0785 0.44 0.3381 0.039 Uiso calc U . R 1.0 . .
H H34B 0.047 0.492 0.3006 0.039 Uiso calc U . R 1.0 . .
C C35 0.2112(3) 0.48720(12) 0.3981(2) 0.0314(7) Uani d . . . 1.0 . .
H H35A 0.1795 0.4946 0.448 0.038 Uiso calc U . R 1.0 . .
H H35B 0.2736 0.4631 0.4191 0.038 Uiso calc U . R 1.0 . .
C C36 0.5404(3) 0.52431(12) 0.3982(2) 0.0336(7) Uani d . . . 1.0 . .
H H36A 0.4954 0.5268 0.4419 0.04 Uiso calc U . R 1.0 . .
H H36B 0.6205 0.5382 0.4256 0.04 Uiso calc U . R 1.0 . .
C C37 0.5537(3) 0.47421(13) 0.3777(2) 0.0368(8) Uani d . . . 1.0 . .
H H37A 0.6047 0.471 0.3384 0.044 Uiso calc U . R 1.0 . .
H H37B 0.5908 0.4566 0.4335 0.044 Uiso calc U . R 1.0 . .
C C38 0.4351(4) 0.41670(12) 0.2804(2) 0.0411(9) Uani d . . . 1.0 . .
H H38A 0.359 0.3997 0.2714 0.049 Uiso calc U . R 1.0 . .
H H38B 0.5016 0.3959 0.3125 0.049 Uiso calc U . R 1.0 . .
C C39 0.4476(3) 0.42939(12) 0.1911(2) 0.0390(8) Uani d . . . 1.0 . .
H H39A 0.5236 0.4463 0.1989 0.047 Uiso calc U . R 1.0 . .
H H39B 0.447 0.4011 0.1551 0.047 Uiso calc U . R 1.0 . .
C C40 0.3530(3) 0.47782(11) 0.0653(2) 0.0317(7) Uani d . . . 1.0 . .
H H40A 0.2717 0.4872 0.0284 0.038 Uiso calc U . R 1.0 . .
H H40B 0.3823 0.454 0.0317 0.038 Uiso calc U . R 1.0 . .
C C41 0.4342(3) 0.51911(11) 0.0814(2) 0.0301(7) Uani d . . . 1.0 . .
H H41A 0.5172 0.5098 0.1147 0.036 Uiso calc U . R 1.0 . .
H H41B 0.4338 0.5332 0.0239 0.036 Uiso calc U . R 1.0 . .
C C42 0.4794(3) 0.58362(11) 0.1829(2) 0.0311(7) Uani d . . . 1.0 . .
H H42A 0.4391 0.6117 0.196 0.037 Uiso calc U . R 1.0 . .
H H42B 0.5308 0.5932 0.1467 0.037 Uiso calc U . R 1.0 . .
C C43 0.5557(3) 0.56273(11) 0.2690(2) 0.0286(7) Uani d . . . 1.0 . .
H H43A 0.5991 0.5353 0.257 0.034 Uiso calc U . R 1.0 . .
H H43B 0.6151 0.5857 0.3033 0.034 Uiso calc U . R 1.0 . .
Li Li1 0.3061(4) 0.51467(16) 0.2404(3) 0.0182(9) Uani d . . . 1.0 . .
O O1 0.70809(19) 0.40756(7) 0.10380(13) 0.0265(5) Uani d . . . 1.0 . .
O O2 0.90743(18) 0.40164(6) 0.43527(13) 0.0243(4) Uani d . . . 1.0 . .
O O3 0.26319(18) 0.52810(8) 0.37399(14) 0.0312(5) Uani d . . . 1.0 . .
O O4 0.23435(18) 0.59169(8) 0.23805(14) 0.0317(5) Uani d . . . 1.0 . .
O O5 0.13241(18) 0.52410(7) 0.11326(14) 0.0280(5) Uani d . . . 1.0 . .
O O6 0.16212(18) 0.45902(8) 0.25009(13) 0.0292(5) Uani d . . . 1.0 . .
O O7 0.47804(18) 0.54952(7) 0.31813(13) 0.0283(5) Uani d . . . 1.0 . .
O O8 0.4363(2) 0.45726(8) 0.33380(15) 0.0341(5) Uani d . . . 1.0 . .
O O9 0.34782(19) 0.45834(7) 0.14815(14) 0.0313(5) Uani d . . . 1.0 . .
O O10 0.39084(18) 0.55140(7) 0.13243(13) 0.0283(5) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O12 C48 . 1.393(7) ?
O12 C51 . 1.422(7) ?
C48 C49 . 1.460(8) ?
C49 C50 . 1.501(8) ?
C50 C51 . 1.395(8) ?
O12A C48A . 1.415(15) ?
O12A C51A . 1.418(14) ?
C48A C49A . 1.478(16) ?
C49A C50A . 1.524(17) ?
C50A C51A . 1.474(15) ?
O11 C47 . 1.395(7) ?
O11 C44 . 1.417(6) ?
C44 C45 . 1.486(9) ?
C45 C46 . 1.541(11) ?
C46 C47 . 1.465(8) ?
O11A C44A . 1.433(15) ?
O11A C47A . 1.443(15) ?
C44A C45A . 1.472(14) ?
C45A C46A . 1.518(17) ?
C46A C47A . 1.454(14) ?
O11B C44B . 1.406(14) ?
O11B C47B . 1.447(14) ?
C44B C45B . 1.457(15) ?
C45B C46B . 1.537(17) ?
C46B C47B . 1.479(15) ?
B1 N1 . 1.567(8) ?
B1 N2 . 1.580(7) ?
B1 C17 . 1.625(8) ?
B1 C11 . 1.643(9) ?
C11 C16 . 1.383(12) ?
C11 C12 . 1.391(8) ?
C12 C13 . 1.404(8) ?
C13 C14 . 1.359(9) ?
C14 C15 . 1.369(8) ?
C15 C16 . 1.385(12) ?
C17 N3 . 1.351(6) ?
C17 N4 . 1.373(8) ?
C18 C19 . 1.338(9) ?
C18 N3 . 1.382(7) ?
C19 N4 . 1.374(8) ?
C20 N4 . 1.463(8) ?
N1 C1 . 1.335(8) ?
N1 C3 . 1.481(8) ?
N2 C6 . 1.354(7) ?
N2 C8 . 1.497(8) ?
B1A N2A . 1.574(11) ?
B1A N1A . 1.591(12) ?
B1A C17A . 1.624(11) ?
B1A C11A . 1.648(13) ?
C11A C16A . 1.382(15) ?
C11A C12A . 1.406(12) ?
C12A C13A . 1.376(12) ?
C13A C14A . 1.394(13) ?
C14A C15A . 1.384(11) ?
C15A C16A . 1.376(14) ?
C17A N3A . 1.352(10) ?
C17A N4A . 1.354(11) ?
C18A C19A . 1.327(13) ?
C18A N3A . 1.379(10) ?
C19A N4A . 1.394(12) ?
C20A N4A . 1.447(13) ?
N1A C1 . 1.379(11) ?
N1A C3 . 1.515(11) ?
N2A C6 . 1.351(11) ?
N2A C8 . 1.489(12) ?
B2 C6 . 1.498(4) ?
B2 C1 . 1.503(4) ?
B2 C22 . 1.571(4) ?
C1 O1 . 1.381(3) ?
C2 O1 . 1.445(3) ?
C2 C3 . 1.516(4) ?
C3 C5 . 1.522(4) ?
C3 C4 . 1.531(4) ?
C6 O2 . 1.386(3) ?
C7 O2 . 1.440(3) ?
C7 C8 . 1.524(4) ?
C8 C9 . 1.522(4) ?
C8 C10 . 1.530(5) ?
C22 C23 . 1.408(4) ?
C22 C27 . 1.425(4) ?
C23 C24 . 1.397(4) ?
C24 C25 . 1.390(5) ?
C25 C26 . 1.387(4) ?
C26 C27 . 1.384(4) ?
C28 O3 . 1.435(4) ?
C28 C29 . 1.491(5) ?
C29 O4 . 1.430(4) ?
C30 O4 . 1.431(4) ?
C30 C31 . 1.506(5) ?
C31 O5 . 1.426(4) ?
C32 O5 . 1.426(4) ?
C32 C33 . 1.498(5) ?
C33 O6 . 1.434(4) ?
C34 O6 . 1.435(3) ?
C34 C35 . 1.498(4) ?
C35 O3 . 1.430(4) ?
C36 O7 . 1.440(4) ?
C36 C37 . 1.495(5) ?
C37 O8 . 1.423(4) ?
C38 O8 . 1.434(4) ?
C38 C39 . 1.501(5) ?
C39 O9 . 1.426(4) ?
C40 O9 . 1.437(4) ?
C40 C41 . 1.495(4) ?
C41 O10 . 1.421(3) ?
C42 O10 . 1.435(4) ?
C42 C43 . 1.498(4) ?
C43 O7 . 1.418(4) ?
Li1 O7 . 2.247(5) ?
Li1 O9 . 2.326(5) ?
Li1 O3 . 2.338(5) ?
Li1 O4 . 2.366(5) ?
Li1 O6 . 2.368(5) ?
Li1 O5 . 2.388(5) ?
Li1 O8 . 2.414(5) ?
Li1 O10 . 2.457(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C48 O12 C51 . . 108.4(4) ?
O12 C48 C49 . . 102.9(5) ?
C48 C49 C50 . . 105.4(5) ?
C51 C50 C49 . . 101.9(6) ?
C50 C51 O12 . . 110.5(5) ?
C48A O12A C51A . . 107.8(14) ?
O12A C48A C49A . . 99.5(15) ?
C48A C49A C50A . . 97.1(16) ?
C51A C50A C49A . . 95.0(15) ?
O12A C51A C50A . . 105.3(14) ?
C47 O11 C44 . . 107.3(5) ?
O11 C44 C45 . . 107.6(6) ?
C44 C45 C46 . . 100.2(6) ?
C47 C46 C45 . . 104.0(6) ?
O11 C47 C46 . . 109.9(6) ?
C44A O11A C47A . . 100.6(14) ?
O11A C44A C45A . . 102.3(14) ?
C44A C45A C46A . . 100.3(13) ?
C47A C46A C45A . . 103.6(12) ?
O11A C47A C46A . . 108.1(13) ?
C44B O11B C47B . . 105.8(14) ?
O11B C44B C45B . . 102.9(14) ?
C44B C45B C46B . . 98.8(14) ?
C47B C46B C45B . . 99.7(13) ?
O11B C47B C46B . . 107.1(13) ?
N1 B1 N2 . . 106.2(5) ?
N1 B1 C17 . . 109.6(9) ?
N2 B1 C17 . . 110.0(7) ?
N1 B1 C11 . . 108.3(10) ?
N2 B1 C11 . . 108.1(8) ?
C17 B1 C11 . . 114.4(5) ?
C16 C11 C12 . . 115.2(7) ?
C16 C11 B1 . . 117.4(7) ?
C12 C11 B1 . . 126.9(6) ?
C11 C12 C13 . . 120.8(6) ?
C14 C13 C12 . . 121.7(6) ?
C13 C14 C15 . . 118.8(6) ?
C14 C15 C16 . . 119.1(7) ?
C11 C16 C15 . . 124.3(8) ?
N3 C17 N4 . . 108.8(5) ?
N3 C17 B1 . . 127.8(5) ?
N4 C17 B1 . . 123.3(5) ?
C19 C18 N3 . . 110.9(6) ?
C18 C19 N4 . . 106.3(6) ?
C1 N1 C3 . . 111.3(6) ?
C1 N1 B1 . . 124.7(5) ?
C3 N1 B1 . . 123.5(5) ?
C6 N2 C8 . . 108.5(5) ?
C6 N2 B1 . . 125.7(5) ?
C8 N2 B1 . . 125.8(6) ?
C17 N3 C18 . . 105.8(5) ?
C17 N4 C19 . . 108.2(6) ?
C17 N4 C20 . . 127.1(6) ?
C19 N4 C20 . . 124.6(6) ?
N2A B1A N1A . . 104.3(8) ?
N2A B1A C17A . . 109.3(11) ?
N1A B1A C17A . . 111.5(15) ?
N2A B1A C11A . . 107.8(12) ?
N1A B1A C11A . . 108.7(17) ?
C17A B1A C11A . . 114.6(8) ?
C16A C11A C12A . . 116.6(10) ?
C16A C11A B1A . . 117.8(9) ?
C12A C11A B1A . . 125.4(10) ?
C13A C12A C11A . . 119.7(10) ?
C12A C13A C14A . . 122.1(10) ?
C15A C14A C13A . . 118.7(9) ?
C16A C15A C14A . . 118.3(10) ?
C15A C16A C11A . . 124.4(11) ?
N3A C17A N4A . . 108.9(7) ?
N3A C17A B1A . . 127.1(8) ?
N4A C17A B1A . . 124.0(7) ?
C19A C18A N3A . . 110.7(8) ?
C18A C19A N4A . . 106.1(10) ?
C1 N1A C3 . . 106.9(7) ?
C1 N1A B1A . . 127.1(9) ?
C3 N1A B1A . . 125.8(9) ?
C6 N2A C8 . . 109.1(8) ?
C6 N2A B1A . . 125.9(9) ?
C8 N2A B1A . . 122.9(9) ?
C17A N3A C18A . . 106.1(7) ?
C17A N4A C19A . . 108.2(8) ?
C17A N4A C20A . . 127.3(11) ?
C19A N4A C20A . . 124.5(11) ?
C6 B2 C1 . . 108.7(2) ?
C6 B2 C22 . . 125.4(3) ?
C1 B2 C22 . . 125.6(3) ?
N1 C1 O1 . . 109.0(4) ?
N1A C1 O1 . . 111.9(5) ?
N1 C1 B2 . . 128.4(4) ?
N1A C1 B2 . . 125.2(5) ?
O1 C1 B2 . . 122.7(2) ?
O1 C2 C3 . . 104.5(2) ?
N1 C3 C2 . . 97.4(4) ?
N1A C3 C2 . . 102.0(7) ?
N1 C3 C5 . . 112.4(8) ?
N1A C3 C5 . . 114.8(12) ?
C2 C3 C5 . . 111.5(3) ?
N1 C3 C4 . . 113.7(11) ?
N1A C3 C4 . . 107.0(17) ?
C2 C3 C4 . . 110.2(2) ?
C5 C3 C4 . . 110.9(2) ?
N2A C6 O2 . . 108.4(6) ?
N2 C6 O2 . . 111.2(4) ?
N2A C6 B2 . . 128.3(5) ?
N2 C6 B2 . . 126.1(4) ?
O2 C6 B2 . . 122.6(2) ?
O2 C7 C8 . . 103.8(2) ?
N2A C8 C9 . . 110.5(8) ?
N2 C8 C9 . . 115.9(5) ?
N2A C8 C7 . . 95.8(7) ?
N2 C8 C7 . . 100.7(4) ?
C9 C8 C7 . . 111.0(3) ?
N2A C8 C10 . . 117.5(12) ?
N2 C8 C10 . . 107.6(7) ?
C9 C8 C10 . . 111.2(3) ?
C7 C8 C10 . . 109.8(3) ?
C23 C22 C27 . . 114.9(3) ?
C23 C22 B2 . . 123.0(3) ?
C27 C22 B2 . . 122.0(3) ?
C24 C23 C22 . . 122.7(3) ?
C25 C24 C23 . . 120.3(3) ?
C26 C25 C24 . . 118.8(3) ?
C27 C26 C25 . . 120.7(3) ?
C26 C27 C22 . . 122.5(3) ?
O3 C28 C29 . . 107.0(2) ?
O4 C29 C28 . . 111.0(3) ?
O4 C30 C31 . . 106.5(2) ?
O5 C31 C30 . . 111.9(3) ?
O5 C32 C33 . . 107.6(2) ?
O6 C33 C32 . . 111.0(2) ?
O6 C34 C35 . . 107.1(2) ?
O3 C35 C34 . . 111.5(3) ?
O7 C36 C37 . . 110.8(3) ?
O8 C37 C36 . . 106.5(3) ?
O8 C38 C39 . . 111.3(3) ?
O9 C39 C38 . . 106.2(3) ?
O9 C40 C41 . . 111.1(3) ?
O10 C41 C40 . . 107.0(2) ?
O10 C42 C43 . . 111.7(2) ?
O7 C43 C42 . . 107.0(2) ?
O7 Li1 O9 . . 108.75(19) ?
O7 Li1 O3 . . 81.18(16) ?
O9 Li1 O3 . . 145.2(2) ?
O7 Li1 O4 . . 81.21(16) ?
O9 Li1 O4 . . 141.7(2) ?
O3 Li1 O4 . . 71.60(14) ?
O7 Li1 O6 . . 143.8(2) ?
O9 Li1 O6 . . 82.10(16) ?
O3 Li1 O6 . . 72.33(14) ?
O4 Li1 O6 . . 112.03(19) ?
O7 Li1 O5 . . 142.7(2) ?
O9 Li1 O5 . . 81.27(15) ?
O3 Li1 O5 . . 111.47(19) ?
O4 Li1 O5 . . 70.88(14) ?
O6 Li1 O5 . . 71.82(14) ?
O7 Li1 O8 . . 71.39(15) ?
O9 Li1 O8 . . 71.71(15) ?
O3 Li1 O8 . . 80.79(16) ?
O4 Li1 O8 . . 143.6(2) ?
O6 Li1 O8 . . 80.21(16) ?
O5 Li1 O8 . . 143.4(2) ?
O7 Li1 O10 . . 72.22(14) ?
O9 Li1 O10 . . 70.10(14) ?
O3 Li1 O10 . . 142.7(2) ?
O4 Li1 O10 . . 78.79(15) ?
O6 Li1 O10 . . 141.8(2) ?
O5 Li1 O10 . . 78.32(15) ?
O8 Li1 O10 . . 113.42(18) ?
C1 O1 C2 . . 107.0(2) ?
C6 O2 C7 . . 106.9(2) ?
C35 O3 C28 . . 114.2(2) ?
C35 O3 Li1 . . 109.3(2) ?
C28 O3 Li1 . . 114.6(2) ?
C29 O4 C30 . . 113.8(2) ?
C29 O4 Li1 . . 109.6(2) ?
C30 O4 Li1 . . 115.8(2) ?
C31 O5 C32 . . 113.6(2) ?
C31 O5 Li1 . . 109.6(2) ?
C32 O5 Li1 . . 112.0(2) ?
C33 O6 C34 . . 112.1(2) ?
C33 O6 Li1 . . 110.1(2) ?
C34 O6 Li1 . . 113.0(2) ?
C43 O7 C36 . . 111.8(2) ?
C43 O7 Li1 . . 116.5(2) ?
C36 O7 Li1 . . 112.2(2) ?
C37 O8 C38 . . 113.2(3) ?
C37 O8 Li1 . . 113.4(2) ?
C38 O8 Li1 . . 108.1(2) ?
C39 O9 C40 . . 113.4(2) ?
C39 O9 Li1 . . 114.4(2) ?
C40 O9 Li1 . . 111.7(2) ?
C41 O10 C42 . . 114.1(2) ?
C41 O10 Li1 . . 113.7(2) ?
C42 O10 Li1 . . 106.01(19) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei727m
_database_code_depnum_ccdc_archive 'CCDC 1569034'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H64 Au B2 N2 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         926.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6138(7)
_cell_length_b                   11.4783(3)
_cell_length_c                   18.9214(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.5269(10)
_cell_angle_gamma                90
_cell_volume                     4270.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.4127
_cell_measurement_theta_max      25.6641
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896

_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.72

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            71330
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_full        25.69
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             8075
_reflns_number_gt                7042
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0819
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.165
_refine_ls_number_reflns         8075
_refine_ls_number_parameters     547
_refine_ls_number_restraints     289
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+18.8646P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.183
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.69385(2) 0.38172(2) 0.62065(2) 0.02311(6) Uani d . . . 1.0 . .
B B1 0.8405(3) 0.1898(5) 0.5674(3) 0.0191(11) Uani d . . . 1.0 . .
B B2 0.7132(3) 0.1948(5) 0.6123(3) 0.0198(11) Uani d . . . 1.0 . .
C C1 0.6606(3) 0.1198(4) 0.6334(3) 0.0264(11) Uani d . . . 1.0 . .
C C2 0.6803(3) 0.0485(5) 0.6990(3) 0.0349(13) Uani d . . . 1.0 . .
H H2 0.726875 0.045984 0.734286 0.042 Uiso calc U . R 1.0 . .
C C3 0.6333(4) -0.0192(5) 0.7141(4) 0.0453(16) Uani d . . . 1.0 . .
H H3 0.648516 -0.064321 0.760273 0.054 Uiso calc U . R 1.0 . .
C C4 0.5669(4) -0.0219(6) 0.6644(4) 0.0520(18) Uani d . . . 1.0 . .
H H4 0.535796 -0.071061 0.673906 0.062 Uiso calc U . R 1.0 . .
C C5 0.5457(4) 0.0478(7) 0.6002(5) 0.061(2) Uani d . . . 1.0 . .
H H5 0.498988 0.048351 0.56533 0.073 Uiso calc U . R 1.0 . .
C C6 0.5912(3) 0.1182(6) 0.5848(4) 0.0498(17) Uani d . . . 1.0 . .
H H6 0.57448 0.166526 0.540041 0.06 Uiso calc U . R 1.0 . .
C C7 0.7905(3) 0.1951(4) 0.6701(3) 0.0216(10) Uani d . . . 1.0 . .
C C8 0.8792(3) 0.2339(5) 0.7828(3) 0.0323(13) Uani d . . . 1.0 . .
H H8A 0.902845 0.198285 0.834864 0.039 Uiso calc U . R 1.0 . .
H H8B 0.883948 0.319597 0.787839 0.039 Uiso calc U . R 1.0 . .
C C9 0.9077(3) 0.1877(5) 0.7269(3) 0.0260(11) Uani d . . . 1.0 . .
C C10 0.9296(3) 0.0610(5) 0.7469(3) 0.0348(13) Uani d . . . 1.0 . .
H H10A 0.891308 0.015329 0.746864 0.052 Uiso calc U . R 1.0 . .
H H10B 0.967489 0.057274 0.798422 0.052 Uiso calc U . R 1.0 . .
H H10C 0.94416 0.029101 0.708154 0.052 Uiso calc U . R 1.0 . .
C C11 0.9651(3) 0.2629(6) 0.7265(3) 0.0387(14) Uani d . . . 1.0 . .
H H11A 0.979136 0.234877 0.686458 0.058 Uiso calc U . R 1.0 . .
H H11B 1.003775 0.258667 0.777448 0.058 Uiso calc U . R 1.0 . .
H H11C 0.949637 0.343813 0.715442 0.058 Uiso calc U . R 1.0 . .
C C12 0.7106(2) 0.1814(4) 0.5296(3) 0.0214(10) Uani d . . . 1.0 . .
C C13 0.6641(3) 0.1457(5) 0.4007(3) 0.0287(12) Uani d . . . 1.0 . .
H H13A 0.629986 0.183826 0.353831 0.034 Uiso calc U . R 1.0 . .
H H13B 0.664032 0.060926 0.390991 0.034 Uiso calc U . R 1.0 . .
C C14 0.7343(3) 0.1971(4) 0.4220(3) 0.0249(11) Uani d . . . 1.0 . .
C C15 0.7276(3) 0.3261(5) 0.3986(3) 0.0310(12) Uani d . . . 1.0 . .
H H15A 0.702531 0.367611 0.423803 0.046 Uiso calc U . R 1.0 . .
H H15B 0.702933 0.332801 0.342095 0.046 Uiso calc U . R 1.0 . .
H H15C 0.772954 0.360382 0.415027 0.046 Uiso calc U . R 1.0 . .
C C16 0.7728(3) 0.1288(5) 0.3846(3) 0.0289(11) Uani d . . . 1.0 . .
H H16A 0.819137 0.159426 0.402548 0.043 Uiso calc U . R 1.0 . .
H H16B 0.749549 0.136345 0.327985 0.043 Uiso calc U . R 1.0 . .
H H16C 0.774535 0.046501 0.399068 0.043 Uiso calc U . R 1.0 . .
C C17 0.8771(2) 0.0682(4) 0.5608(3) 0.0209(10) Uani d . . . 1.0 . .
C C18 0.8421(3) -0.0357(5) 0.5543(3) 0.0338(13) Uani d . . . 1.0 . .
H H18 0.796588 -0.032565 0.549288 0.041 Uiso calc U . R 1.0 . .
C C19 0.8709(3) -0.1434(5) 0.5547(4) 0.0473(17) Uani d . . . 1.0 . .
H H19 0.84516 -0.212216 0.550125 0.057 Uiso calc U . R 1.0 . .
C C20 0.9366(3) -0.1514(5) 0.5616(3) 0.0455(17) Uani d . . . 1.0 . .
H H20 0.956542 -0.225201 0.561891 0.055 Uiso calc U . R 1.0 . .
C C21 0.9725(3) -0.0518(5) 0.5680(3) 0.0383(14) Uani d . . . 1.0 . .
H H21 1.018002 -0.056384 0.573092 0.046 Uiso calc U . R 1.0 . .
C C22 0.9435(3) 0.0568(5) 0.5673(3) 0.0281(11) Uani d . . . 1.0 . .
H H22 0.969735 0.124965 0.571392 0.034 Uiso calc U . R 1.0 . .
C C23 0.8706(2) 0.3104(4) 0.5488(3) 0.0216(10) Uani d . . . 1.0 . .
C C24 0.8544(3) 0.4157(4) 0.5750(3) 0.0324(12) Uani d . . . 1.0 . .
H H24 0.830753 0.413245 0.607589 0.039 Uiso calc U . R 1.0 . .
C C25 0.8716(4) 0.5226(5) 0.5551(4) 0.0460(16) Uani d . . . 1.0 . .
H H25 0.860237 0.592048 0.574288 0.055 Uiso calc U . R 1.0 . .
C C26 0.9054(4) 0.5288(5) 0.5072(4) 0.0475(17) Uani d . . . 1.0 . .
H H26 0.916592 0.602353 0.492555 0.057 Uiso calc U . R 1.0 . .
C C27 0.9228(3) 0.4282(5) 0.4809(3) 0.0410(15) Uani d . . . 1.0 . .
H H27 0.945918 0.431752 0.447871 0.049 Uiso calc U . R 1.0 . .
C C28 0.9065(3) 0.3214(5) 0.5026(3) 0.0273(11) Uani d . . . 1.0 . .
H H28 0.920335 0.252647 0.485273 0.033 Uiso calc U . R 1.0 . .
C C29 0.6026(2) 0.6156(5) 0.6535(3) 0.0264(11) Uani d . . D 1.0 . .
H H29 0.602764 0.701151 0.66358 0.032 Uiso calc U . R 1.0 . .
C C30 0.6018(3) 0.5501(6) 0.7230(3) 0.0399(15) Uani d . . D 1.0 . .
H H30A 0.643146 0.569925 0.769942 0.048 Uiso calc U . R 1.0 . .
H H30B 0.602323 0.465216 0.713993 0.048 Uiso calc U . R 1.0 . .
C C31 0.5383(3) 0.5817(7) 0.7361(4) 0.0511(18) Uani d . . D 1.0 . .
H H31A 0.538072 0.536573 0.780604 0.061 Uiso calc U . R 1.0 . .
H H31B 0.539503 0.665564 0.748902 0.061 Uiso calc U . R 1.0 . .
C C32 0.4743(3) 0.5556(7) 0.6644(3) 0.0488(17) Uani d . . D 1.0 . .
H H32A 0.470807 0.470545 0.654837 0.059 Uiso calc U . R 1.0 . .
H H32B 0.434169 0.580543 0.673061 0.059 Uiso calc U . R 1.0 . .
C C33 0.4746(3) 0.6174(6) 0.5947(4) 0.0489(17) Uani d . . D 1.0 . .
H H33A 0.47351 0.70259 0.602058 0.059 Uiso calc U . R 1.0 . .
H H33B 0.433481 0.595543 0.548082 0.059 Uiso calc U . R 1.0 . .
C C34 0.5381(3) 0.5856(6) 0.5821(3) 0.0413(15) Uani d . . D 1.0 . .
H H34A 0.537615 0.501213 0.571122 0.05 Uiso calc U . R 1.0 . .
H H34B 0.537748 0.6286 0.536549 0.05 Uiso calc U . R 1.0 . .
C C35 0.7517(3) 0.6311(7) 0.7276(4) 0.055(2) Uani d . . . 1.0 . .
H H35 0.747164 0.584995 0.770035 0.066 Uiso calc U . R 1.0 . .
C C36 0.7535(3) 0.7489(7) 0.7529(5) 0.072(3) Uani d . . . 1.0 . .
H H36A 0.710232 0.76594 0.757147 0.087 Uiso calc U . R 1.0 . .
H H36B 0.756132 0.801268 0.712645 0.087 Uiso calc U . R 1.0 . .
C C37 0.8124(3) 0.7773(6) 0.8305(4) 0.0525(18) Uani d . . . 1.0 . .
H H37A 0.813938 0.862371 0.839632 0.063 Uiso calc U . R 1.0 . .
H H37B 0.804956 0.738253 0.87296 0.063 Uiso calc U . R 1.0 . .
C C38 0.8791(3) 0.7378(6) 0.8314(4) 0.0532(19) Uani d . . . 1.0 . .
H H38A 0.890326 0.787714 0.795653 0.064 Uiso calc U . R 1.0 . .
H H38B 0.91525 0.748738 0.884357 0.064 Uiso calc U . R 1.0 . .
C C39 0.8789(3) 0.6178(7) 0.8090(5) 0.064(2) Uani d . . . 1.0 . .
H H39A 0.875207 0.567044 0.849368 0.077 Uiso calc U . R 1.0 . .
H H39B 0.922563 0.600015 0.806025 0.077 Uiso calc U . R 1.0 . .
C C40 0.8194(3) 0.5897(6) 0.7293(4) 0.0451(16) Uani d . . . 1.0 . .
H H40A 0.827611 0.628387 0.687269 0.054 Uiso calc U . R 1.0 . .
H H40B 0.817414 0.504571 0.720093 0.054 Uiso calc U . R 1.0 . .
C C41 0.6860(5) 0.6752(7) 0.5646(5) 0.0277(18) Uani d U P D 0.610(8) A 1
H H41 0.734822 0.698872 0.583697 0.033 Uiso calc U P R 0.610(8) A 1
C C42 0.6440(10) 0.7875(10) 0.5505(8) 0.0295(19) Uani d U P D 0.610(8) A 1
H H42A 0.595239 0.767446 0.53223 0.035 Uiso calc U P R 0.610(8) A 1
H H42B 0.657922 0.830948 0.599935 0.035 Uiso calc U P R 0.610(8) A 1
C C43 0.6539(5) 0.8647(8) 0.4900(6) 0.0386(19) Uani d U P D 0.610(8) A 1
H H43A 0.624931 0.934948 0.480081 0.046 Uiso calc U P R 0.610(8) A 1
H H43B 0.701945 0.890249 0.509816 0.046 Uiso calc U P R 0.610(8) A 1
C C44 0.6353(6) 0.7975(9) 0.4157(6) 0.045(2) Uani d U P D 0.610(8) A 1
H H44A 0.586033 0.779863 0.393569 0.054 Uiso calc U P R 0.610(8) A 1
H H44B 0.643937 0.846976 0.377863 0.054 Uiso calc U P R 0.610(8) A 1
C C45 0.6735(7) 0.6872(10) 0.4259(6) 0.042(2) Uani d U P D 0.610(8) A 1
H H45A 0.721951 0.705164 0.440011 0.051 Uiso calc U P R 0.610(8) A 1
H H45B 0.655791 0.644287 0.376055 0.051 Uiso calc U P R 0.610(8) A 1
C C46 0.6680(6) 0.6096(8) 0.4887(5) 0.0356(18) Uani d U P D 0.610(8) A 1
H H46A 0.621004 0.57933 0.470227 0.043 Uiso calc U P R 0.610(8) A 1
H H46B 0.69898 0.542164 0.497988 0.043 Uiso calc U P R 0.610(8) A 1
C C41A 0.6588(8) 0.6553(12) 0.5441(8) 0.031(2) Uani d U P D 0.390(8) A 2
H H41A 0.614548 0.621395 0.506993 0.038 Uiso calc U P R 0.390(8) A 2
C C42A 0.6486(16) 0.7876(16) 0.5381(12) 0.033(3) Uani d U P D 0.390(8) A 2
H H42C 0.691914 0.826923 0.570478 0.039 Uiso calc U P R 0.390(8) A 2
H H42D 0.61436 0.81002 0.557756 0.039 Uiso calc U P R 0.390(8) A 2
C C43A 0.6246(8) 0.8270(15) 0.4533(10) 0.040(2) Uani d U P D 0.390(8) A 2
H H43C 0.579861 0.791421 0.421535 0.048 Uiso calc U P R 0.390(8) A 2
H H43D 0.619049 0.912732 0.450232 0.048 Uiso calc U P R 0.390(8) A 2
C C44A 0.6754(9) 0.7915(12) 0.4216(9) 0.038(2) Uani d U P D 0.390(8) A 2
H H44C 0.656362 0.810436 0.365547 0.046 Uiso calc U P R 0.390(8) A 2
H H44D 0.717238 0.838241 0.447753 0.046 Uiso calc U P R 0.390(8) A 2
C C45A 0.6939(10) 0.6651(14) 0.4318(9) 0.038(2) Uani d U P D 0.390(8) A 2
H H45C 0.733707 0.65245 0.419556 0.045 Uiso calc U P R 0.390(8) A 2
H H45D 0.65556 0.619133 0.394334 0.045 Uiso calc U P R 0.390(8) A 2
C C46A 0.7105(8) 0.6212(13) 0.5124(8) 0.036(2) Uani d U P D 0.390(8) A 2
H H46C 0.755615 0.651699 0.547801 0.044 Uiso calc U P R 0.390(8) A 2
H H46D 0.713769 0.535147 0.512367 0.044 Uiso calc U P R 0.390(8) A 2
N N1 0.84338(19) 0.1944(3) 0.6527(2) 0.0181(8) Uani d . . . 1.0 . .
N N2 0.76193(19) 0.1851(3) 0.5090(2) 0.0179(8) Uani d . . . 1.0 . .
O O1 0.80857(18) 0.2005(3) 0.74810(19) 0.0284(8) Uani d . . . 1.0 . .
O O2 0.65017(16) 0.1686(3) 0.46791(19) 0.0267(8) Uani d . . . 1.0 . .
P P1 0.67926(6) 0.57882(11) 0.63865(7) 0.0219(3) Uani d . . D 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 B2 . 2.204(5) ?
Au1 P1 . 2.3287(13) ?
B1 N1 . 1.589(6) ?
B1 N2 . 1.597(6) ?
B1 C23 . 1.629(7) ?
B1 C17 . 1.635(7) ?
B2 C12 . 1.551(7) ?
B2 C7 . 1.572(7) ?
B2 C1 . 1.604(7) ?
C1 C2 . 1.396(7) ?
C1 C6 . 1.398(8) ?
C2 C3 . 1.399(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.351(10) ?
C3 H3 . 0.95 ?
C4 C5 . 1.365(10) ?
C4 H4 . 0.95 ?
C5 C6 . 1.393(9) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 N1 . 1.314(6) ?
C7 O1 . 1.362(5) ?
C8 O1 . 1.440(6) ?
C8 C9 . 1.524(7) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 N1 . 1.512(6) ?
C9 C11 . 1.515(8) ?
C9 C10 . 1.528(7) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N2 . 1.321(6) ?
C12 O2 . 1.350(6) ?
C13 O2 . 1.448(6) ?
C13 C14 . 1.517(7) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 N2 . 1.506(6) ?
C14 C16 . 1.516(7) ?
C14 C15 . 1.535(7) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.390(7) ?
C17 C22 . 1.395(7) ?
C18 C19 . 1.383(8) ?
C18 H18 . 0.95 ?
C19 C20 . 1.373(9) ?
C19 H19 . 0.95 ?
C20 C21 . 1.357(9) ?
C20 H20 . 0.95 ?
C21 C22 . 1.393(8) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.395(7) ?
C23 C24 . 1.405(7) ?
C24 C25 . 1.380(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.383(9) ?
C25 H25 . 0.95 ?
C26 C27 . 1.369(9) ?
C26 H26 . 0.95 ?
C27 C28 . 1.384(8) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.520(7) ?
C29 C34 . 1.524(6) ?
C29 P1 . 1.842(5) ?
C29 H29 . 1.0 ?
C30 C31 . 1.538(8) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.511(8) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.501(8) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.531(8) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.430(10) ?
C35 C40 . 1.526(8) ?
C35 P1 . 1.859(6) ?
C35 H35 . 1.0 ?
C36 C37 . 1.527(9) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C38 . 1.504(9) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 C39 . 1.441(10) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 C40 . 1.556(9) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C46 . 1.522(10) ?
C41 C42 . 1.536(11) ?
C41 P1 . 1.838(8) ?
C41 H41 . 1.0 ?
C42 C43 . 1.532(12) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 C44 . 1.505(12) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.479(12) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C46 . 1.527(11) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C41A C46A . 1.523(13) ?
C41A C42A . 1.533(14) ?
C41A P1 . 1.873(11) ?
C41A H41A . 1.0 ?
C42A C43A . 1.534(15) ?
C42A H42C . 0.99 ?
C42A H42D . 0.99 ?
C43A C44A . 1.509(14) ?
C43A H43C . 0.99 ?
C43A H43D . 0.99 ?
C44A C45A . 1.497(14) ?
C44A H44C . 0.99 ?
C44A H44D . 0.99 ?
C45A C46A . 1.502(14) ?
C45A H45C . 0.99 ?
C45A H45D . 0.99 ?
C46A H46C . 0.99 ?
C46A H46D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B2 Au1 P1 . . 175.87(15) ?
N1 B1 N2 . . 106.7(4) ?
N1 B1 C23 . . 109.9(4) ?
N2 B1 C23 . . 106.5(4) ?
N1 B1 C17 . . 106.8(4) ?
N2 B1 C17 . . 109.1(4) ?
C23 B1 C17 . . 117.3(4) ?
C12 B2 C7 . . 106.6(4) ?
C12 B2 C1 . . 117.7(4) ?
C7 B2 C1 . . 119.1(4) ?
C12 B2 Au1 . . 103.9(3) ?
C7 B2 Au1 . . 97.3(3) ?
C1 B2 Au1 . . 109.3(3) ?
C2 C1 C6 . . 115.1(5) ?
C2 C1 B2 . . 123.3(5) ?
C6 C1 B2 . . 121.5(5) ?
C1 C2 C3 . . 121.8(6) ?
C1 C2 H2 . . 119.1 ?
C3 C2 H2 . . 119.1 ?
C4 C3 C2 . . 121.5(6) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C3 C4 C5 . . 118.2(6) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
C4 C5 C6 . . 121.4(7) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C1 . . 121.9(6) ?
C5 C6 H6 . . 119.1 ?
C1 C6 H6 . . 119.1 ?
N1 C7 O1 . . 112.6(4) ?
N1 C7 B2 . . 127.5(4) ?
O1 C7 B2 . . 119.8(4) ?
O1 C8 C9 . . 104.4(4) ?
O1 C8 H8A . . 110.9 ?
C9 C8 H8A . . 110.9 ?
O1 C8 H8B . . 110.9 ?
C9 C8 H8B . . 110.9 ?
H8A C8 H8B . . 108.9 ?
N1 C9 C11 . . 113.9(4) ?
N1 C9 C8 . . 98.4(4) ?
C11 C9 C8 . . 111.9(5) ?
N1 C9 C10 . . 110.5(4) ?
C11 C9 C10 . . 111.9(5) ?
C8 C9 C10 . . 109.4(4) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N2 C12 O2 . . 112.2(4) ?
N2 C12 B2 . . 127.7(4) ?
O2 C12 B2 . . 120.0(4) ?
O2 C13 C14 . . 104.2(4) ?
O2 C13 H13A . . 110.9 ?
C14 C13 H13A . . 110.9 ?
O2 C13 H13B . . 110.9 ?
C14 C13 H13B . . 110.9 ?
H13A C13 H13B . . 108.9 ?
N2 C14 C16 . . 114.6(4) ?
N2 C14 C13 . . 98.9(4) ?
C16 C14 C13 . . 110.9(4) ?
N2 C14 C15 . . 110.5(4) ?
C16 C14 C15 . . 111.6(4) ?
C13 C14 C15 . . 109.6(4) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C22 . . 115.4(5) ?
C18 C17 B1 . . 118.5(4) ?
C22 C17 B1 . . 125.9(4) ?
C19 C18 C17 . . 122.7(5) ?
C19 C18 H18 . . 118.7 ?
C17 C18 H18 . . 118.7 ?
C20 C19 C18 . . 120.4(6) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C21 C20 C19 . . 118.8(5) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 121.0(6) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C21 C22 C17 . . 121.8(5) ?
C21 C22 H22 . . 119.1 ?
C17 C22 H22 . . 119.1 ?
C28 C23 C24 . . 115.3(5) ?
C28 C23 B1 . . 126.0(4) ?
C24 C23 B1 . . 118.3(4) ?
C25 C24 C23 . . 122.2(5) ?
C25 C24 H24 . . 118.9 ?
C23 C24 H24 . . 118.9 ?
C24 C25 C26 . . 120.1(6) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C27 C26 C25 . . 119.6(5) ?
C27 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C26 C27 C28 . . 119.8(5) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C27 C28 C23 . . 122.9(5) ?
C27 C28 H28 . . 118.6 ?
C23 C28 H28 . . 118.6 ?
C30 C29 C34 . . 108.8(4) ?
C30 C29 P1 . . 110.6(4) ?
C34 C29 P1 . . 111.3(4) ?
C30 C29 H29 . . 108.7 ?
C34 C29 H29 . . 108.7 ?
P1 C29 H29 . . 108.7 ?
C29 C30 C31 . . 110.7(5) ?
C29 C30 H30A . . 109.5 ?
C31 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 108.1 ?
C32 C31 C30 . . 110.7(5) ?
C32 C31 H31A . . 109.5 ?
C30 C31 H31A . . 109.5 ?
C32 C31 H31B . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 108.1 ?
C33 C32 C31 . . 111.1(5) ?
C33 C32 H32A . . 109.4 ?
C31 C32 H32A . . 109.4 ?
C33 C32 H32B . . 109.4 ?
C31 C32 H32B . . 109.4 ?
H32A C32 H32B . . 108.0 ?
C32 C33 C34 . . 110.8(5) ?
C32 C33 H33A . . 109.5 ?
C34 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
C34 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
C29 C34 C33 . . 110.9(5) ?
C29 C34 H34A . . 109.5 ?
C33 C34 H34A . . 109.5 ?
C29 C34 H34B . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 108.0 ?
C36 C35 C40 . . 113.3(6) ?
C36 C35 P1 . . 120.3(5) ?
C40 C35 P1 . . 111.0(4) ?
C36 C35 H35 . . 103.3 ?
C40 C35 H35 . . 103.3 ?
P1 C35 H35 . . 103.3 ?
C35 C36 C37 . . 114.8(7) ?
C35 C36 H36A . . 108.6 ?
C37 C36 H36A . . 108.6 ?
C35 C36 H36B . . 108.6 ?
C37 C36 H36B . . 108.6 ?
H36A C36 H36B . . 107.5 ?
C38 C37 C36 . . 111.1(6) ?
C38 C37 H37A . . 109.4 ?
C36 C37 H37A . . 109.4 ?
C38 C37 H37B . . 109.4 ?
C36 C37 H37B . . 109.4 ?
H37A C37 H37B . . 108.0 ?
C39 C38 C37 . . 113.5(6) ?
C39 C38 H38A . . 108.9 ?
C37 C38 H38A . . 108.9 ?
C39 C38 H38B . . 108.9 ?
C37 C38 H38B . . 108.9 ?
H38A C38 H38B . . 107.7 ?
C38 C39 C40 . . 112.6(6) ?
C38 C39 H39A . . 109.1 ?
C40 C39 H39A . . 109.1 ?
C38 C39 H39B . . 109.1 ?
C40 C39 H39B . . 109.1 ?
H39A C39 H39B . . 107.8 ?
C35 C40 C39 . . 110.8(5) ?
C35 C40 H40A . . 109.5 ?
C39 C40 H40A . . 109.5 ?
C35 C40 H40B . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 108.1 ?
C46 C41 C42 . . 110.5(9) ?
C46 C41 P1 . . 110.6(6) ?
C42 C41 P1 . . 114.1(7) ?
C46 C41 H41 . . 107.1 ?
C42 C41 H41 . . 107.1 ?
P1 C41 H41 . . 107.1 ?
C43 C42 C41 . . 111.0(9) ?
C43 C42 H42A . . 109.4 ?
C41 C42 H42A . . 109.4 ?
C43 C42 H42B . . 109.4 ?
C41 C42 H42B . . 109.4 ?
H42A C42 H42B . . 108.0 ?
C44 C43 C42 . . 109.6(9) ?
C44 C43 H43A . . 109.7 ?
C42 C43 H43A . . 109.7 ?
C44 C43 H43B . . 109.7 ?
C42 C43 H43B . . 109.7 ?
H43A C43 H43B . . 108.2 ?
C45 C44 C43 . . 113.4(9) ?
C45 C44 H44A . . 108.9 ?
C43 C44 H44A . . 108.9 ?
C45 C44 H44B . . 108.9 ?
C43 C44 H44B . . 108.9 ?
H44A C44 H44B . . 107.7 ?
C44 C45 C46 . . 112.5(9) ?
C44 C45 H45A . . 109.1 ?
C46 C45 H45A . . 109.1 ?
C44 C45 H45B . . 109.1 ?
C46 C45 H45B . . 109.1 ?
H45A C45 H45B . . 107.8 ?
C41 C46 C45 . . 111.9(8) ?
C41 C46 H46A . . 109.2 ?
C45 C46 H46A . . 109.2 ?
C41 C46 H46B . . 109.2 ?
C45 C46 H46B . . 109.2 ?
H46A C46 H46B . . 107.9 ?
C46A C41A C42A . . 109.3(13) ?
C46A C41A P1 . . 109.5(9) ?
C42A C41A P1 . . 120.4(10) ?
C46A C41A H41A . . 105.5 ?
C42A C41A H41A . . 105.5 ?
P1 C41A H41A . . 105.5 ?
C41A C42A C43A . . 110.2(13) ?
C41A C42A H42C . . 109.6 ?
C43A C42A H42C . . 109.6 ?
C41A C42A H42D . . 109.6 ?
C43A C42A H42D . . 109.6 ?
H42C C42A H42D . . 108.1 ?
C44A C43A C42A . . 110.5(13) ?
C44A C43A H43C . . 109.6 ?
C42A C43A H43C . . 109.6 ?
C44A C43A H43D . . 109.6 ?
C42A C43A H43D . . 109.6 ?
H43C C43A H43D . . 108.1 ?
C45A C44A C43A . . 114.3(12) ?
C45A C44A H44C . . 108.7 ?
C43A C44A H44C . . 108.7 ?
C45A C44A H44D . . 108.7 ?
C43A C44A H44D . . 108.7 ?
H44C C44A H44D . . 107.6 ?
C44A C45A C46A . . 113.2(12) ?
C44A C45A H45C . . 108.9 ?
C46A C45A H45C . . 108.9 ?
C44A C45A H45D . . 108.9 ?
C46A C45A H45D . . 108.9 ?
H45C C45A H45D . . 107.7 ?
C45A C46A C41A . . 114.1(12) ?
C45A C46A H46C . . 108.7 ?
C41A C46A H46C . . 108.7 ?
C45A C46A H46D . . 108.7 ?
C41A C46A H46D . . 108.7 ?
H46C C46A H46D . . 107.6 ?
C7 N1 C9 . . 109.1(4) ?
C7 N1 B1 . . 125.7(4) ?
C9 N1 B1 . . 125.0(4) ?
C12 N2 C14 . . 108.9(4) ?
C12 N2 B1 . . 125.4(4) ?
C14 N2 B1 . . 125.4(4) ?
C7 O1 C8 . . 106.2(4) ?
C12 O2 C13 . . 107.4(4) ?
C41 P1 C29 . . 109.9(3) ?
C41 P1 C35 . . 101.1(4) ?
C29 P1 C35 . . 105.1(3) ?
C29 P1 C41A . . 99.6(5) ?
C35 P1 C41A . . 119.3(6) ?
C41 P1 Au1 . . 114.5(3) ?
C29 P1 Au1 . . 115.48(18) ?
C35 P1 Au1 . . 109.4(2) ?
C41A P1 Au1 . . 107.9(5) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei719m
_database_code_depnum_ccdc_archive 'CCDC 1569035'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32.50 H38 B2 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         510.27

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8934(5)
_cell_length_b                   14.2385(4)
_cell_length_c                   16.4845(5)
_cell_angle_alpha                107.9003(9)
_cell_angle_beta                 98.7434(11)
_cell_angle_gamma                106.7165(9)
_cell_volume                     2866.72(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.3359
_cell_measurement_theta_max      27.8597
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            130017
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             13661
_reflns_number_gt                9611
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1369
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_number_reflns         13661
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+2.5049P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.82441(17) 0.77181(18) 0.51766(16) 0.0149(5) Uani d . . . 1 . .
B B2 0.78272(18) 0.57315(18) 0.58181(17) 0.0169(5) Uani d . . . 1 . .
B B3 0.33773(18) 0.75994(18) 0.13833(15) 0.0154(5) Uani d . . . 1 . .
B B4 0.37744(19) 0.68050(19) -0.05492(16) 0.0185(5) Uani d . . . 1 . .
C C1 0.80056(16) 0.76294(16) 0.41552(14) 0.0172(4) Uani d . . . 1 . .
C C2 0.85552(17) 0.84028(18) 0.38699(15) 0.0215(5) Uani d . . . 1 . .
H H2 0.9063 0.9037 0.4299 0.026 Uiso calc U . R 1 . .
C C3 0.83883(18) 0.8280(2) 0.29863(16) 0.0277(5) Uani d . . . 1 . .
H H3 0.8779 0.8824 0.2821 0.033 Uiso calc U . R 1 . .
C C4 0.7651(2) 0.7363(2) 0.23438(16) 0.0319(6) Uani d . . . 1 . .
H H4 0.7535 0.7271 0.1737 0.038 Uiso calc U . R 1 . .
C C5 0.70886(19) 0.65836(19) 0.26021(16) 0.0284(5) Uani d . . . 1 . .
H H5 0.6575 0.5956 0.217 0.034 Uiso calc U . R 1 . .
C C6 0.72697(17) 0.67139(17) 0.34868(15) 0.0220(5) Uani d . . . 1 . .
H H6 0.6881 0.6163 0.3646 0.026 Uiso calc U . R 1 . .
C C7 0.86782(15) 0.88921(15) 0.59395(14) 0.0158(4) Uani d . . . 1 . .
C C8 0.85104(16) 0.97654(16) 0.58022(15) 0.0189(4) Uani d . . . 1 . .
H H8 0.825 0.9711 0.5216 0.023 Uiso calc U . R 1 . .
C C9 0.87140(17) 1.07091(16) 0.65002(16) 0.0224(5) Uani d . . . 1 . .
H H9 0.8605 1.1289 0.6383 0.027 Uiso calc U . R 1 . .
C C10 0.90716(17) 1.08049(17) 0.73571(16) 0.0254(5) Uani d . . . 1 . .
H H10 0.9188 1.1439 0.7835 0.03 Uiso calc U . R 1 . .
C C11 0.92610(17) 0.99661(17) 0.75162(15) 0.0240(5) Uani d . . . 1 . .
H H11 0.9515 1.0028 0.8106 0.029 Uiso calc U . R 1 . .
C C12 0.90815(16) 0.90360(16) 0.68186(15) 0.0202(5) Uani d . . . 1 . .
H H12 0.9237 0.8478 0.6942 0.024 Uiso calc U . R 1 . .
C C13 0.70203(16) 0.62774(15) 0.55832(14) 0.0166(4) Uani d . . . 1 . .
C C14 0.54436(17) 0.64246(16) 0.53073(16) 0.0224(5) Uani d . . . 1 . .
H H14A 0.4925 0.6543 0.564 0.027 Uiso calc U . R 1 . .
H H14B 0.5078 0.6011 0.4675 0.027 Uiso calc U . R 1 . .
C C15 0.62628(15) 0.74657(15) 0.54276(14) 0.0172(4) Uani d . . . 1 . .
C C16 0.59520(16) 0.78773(17) 0.47236(15) 0.0205(5) Uani d . . . 1 . .
H H16A 0.6513 0.8526 0.48 0.031 Uiso calc U . R 1 . .
H H16B 0.5314 0.8028 0.4776 0.031 Uiso calc U . R 1 . .
H H16C 0.5828 0.7345 0.4138 0.031 Uiso calc U . R 1 . .
C C17 0.64602(16) 0.82700(16) 0.63556(14) 0.0197(5) Uani d . . . 1 . .
H H17A 0.6681 0.799 0.6796 0.03 Uiso calc U . R 1 . .
H H17B 0.5818 0.8403 0.6425 0.03 Uiso calc U . R 1 . .
H H17C 0.7008 0.8931 0.644 0.03 Uiso calc U . R 1 . .
C C18 0.80693(18) 0.59493(17) 0.68675(15) 0.0230(5) Uani d . . . 1 . .
H H18A 0.8587 0.5646 0.7022 0.035 Uiso calc U . R 1 . .
H H18B 0.7426 0.5622 0.7008 0.035 Uiso calc U . R 1 . .
H H18C 0.8341 0.6712 0.7205 0.035 Uiso calc U . R 1 . .
C C19 0.73929(15) 0.44919(16) 0.51723(15) 0.0168(4) Uani d . . . 1 . .
C C20 0.72170(16) 0.36762(16) 0.54973(16) 0.0214(5) Uani d . . . 1 . .
H H20 0.7367 0.3848 0.6118 0.026 Uiso calc U . R 1 . .
C C21 0.68293(17) 0.26221(17) 0.49385(16) 0.0243(5) Uani d . . . 1 . .
H H21 0.6716 0.2087 0.5181 0.029 Uiso calc U . R 1 . .
C C22 0.66068(17) 0.23441(17) 0.40320(16) 0.0243(5) Uani d . . . 1 . .
H H22 0.6344 0.1622 0.3651 0.029 Uiso calc U . R 1 . .
C C23 0.67716(17) 0.31319(17) 0.36864(16) 0.0230(5) Uani d . . . 1 . .
H H23 0.6616 0.2953 0.3065 0.028 Uiso calc U . R 1 . .
C C24 0.71657(16) 0.41849(16) 0.42523(15) 0.0198(5) Uani d . . . 1 . .
H H24 0.7285 0.4716 0.4006 0.024 Uiso calc U . R 1 . .
C C25 0.88581(15) 0.63295(15) 0.55941(14) 0.0158(4) Uani d . . . 1 . .
C C26 1.05442(16) 0.67315(16) 0.55875(15) 0.0189(4) Uani d . . . 1 . .
H H26A 1.0939 0.6358 0.5244 0.023 Uiso calc U . R 1 . .
H H26B 1.1017 0.7235 0.6169 0.023 Uiso calc U . R 1 . .
C C27 1.00683(15) 0.73037(16) 0.50867(14) 0.0169(4) Uani d . . . 1 . .
C C28 1.07377(16) 0.84699(17) 0.54301(16) 0.0230(5) Uani d . . . 1 . .
H H28A 1.0421 0.8822 0.5102 0.035 Uiso calc U . R 1 . .
H H28B 1.1437 0.8545 0.535 0.035 Uiso calc U . R 1 . .
H H28C 1.0786 0.8793 0.6059 0.035 Uiso calc U . R 1 . .
C C29 0.99075(17) 0.67594(18) 0.40989(15) 0.0244(5) Uani d . . . 1 . .
H H29A 0.9457 0.6018 0.3907 0.037 Uiso calc U . R 1 . .
H H29B 1.0583 0.6798 0.3975 0.037 Uiso calc U . R 1 . .
H H29C 0.9579 0.7112 0.3779 0.037 Uiso calc U . R 1 . .
C C30 0.21566(16) 0.72125(15) 0.13766(14) 0.0177(4) Uani d . . . 1 . .
C C31 0.18058(17) 0.69844(16) 0.20704(15) 0.0221(5) Uani d . . . 1 . .
H H31 0.2301 0.7168 0.2611 0.027 Uiso calc U . R 1 . .
C C32 0.07537(19) 0.64972(17) 0.19945(17) 0.0287(5) Uani d . . . 1 . .
H H32 0.0545 0.6343 0.2476 0.034 Uiso calc U . R 1 . .
C C33 0.00156(19) 0.62389(19) 0.12253(18) 0.0337(6) Uani d . . . 1 . .
H H33 -0.0702 0.5902 0.1171 0.04 Uiso calc U . R 1 . .
C C34 0.03295(19) 0.64751(19) 0.05350(17) 0.0318(6) Uani d . . . 1 . .
H H34 -0.0175 0.6312 0.0005 0.038 Uiso calc U . R 1 . .
C C35 0.13799(17) 0.69508(17) 0.06112(15) 0.0229(5) Uani d . . . 1 . .
H H35 0.1579 0.7104 0.0127 0.027 Uiso calc U . R 1 . .
C C36 0.42284(16) 0.83112(15) 0.23254(14) 0.0170(4) Uani d . . . 1 . .
C C37 0.40021(17) 0.89309(16) 0.30590(14) 0.0197(5) Uani d . . . 1 . .
H H37 0.3299 0.8876 0.3033 0.024 Uiso calc U . R 1 . .
C C38 0.47756(19) 0.96236(17) 0.38235(15) 0.0241(5) Uani d . . . 1 . .
H H38 0.46 1.0042 0.4308 0.029 Uiso calc U . R 1 . .
C C39 0.57992(19) 0.97042(17) 0.38791(15) 0.0262(5) Uani d . . . 1 . .
H H39 0.6327 1.0175 0.4403 0.031 Uiso calc U . R 1 . .
C C40 0.60586(18) 0.90982(17) 0.31701(15) 0.0237(5) Uani d . . . 1 . .
H H40 0.6762 0.915 0.3205 0.028 Uiso calc U . R 1 . .
C C41 0.52780(17) 0.84154(16) 0.24092(14) 0.0195(5) Uani d . . . 1 . .
H H41 0.5461 0.8003 0.1927 0.023 Uiso calc U . R 1 . .
C C42 0.37177(16) 0.79294(16) -0.00238(14) 0.0173(4) Uani d . . . 1 . .
C C43 0.35425(17) 0.94832(16) 0.00864(14) 0.0202(5) Uani d . . . 1 . .
H H43A 0.2818 0.9394 -0.018 0.024 Uiso calc U . R 1 . .
H H43B 0.4015 1.0172 0.0121 0.024 Uiso calc U . R 1 . .
C C44 0.36504(16) 0.94177(15) 0.10025(14) 0.0174(4) Uani d . . . 1 . .
C C45 0.27808(17) 0.96445(17) 0.13899(15) 0.0219(5) Uani d . . . 1 . .
H H45A 0.2106 0.915 0.0986 0.033 Uiso calc U . R 1 . .
H H45B 0.2828 1.0369 0.1472 0.033 Uiso calc U . R 1 . .
H H45C 0.2847 0.956 0.1962 0.033 Uiso calc U . R 1 . .
C C46 0.47254(17) 1.01721(16) 0.16094(15) 0.0219(5) Uani d . . . 1 . .
H H46A 0.4805 1.0897 0.1662 0.033 Uiso calc U . R 1 . .
H H46B 0.5268 0.9976 0.1359 0.033 Uiso calc U . R 1 . .
H H46C 0.4791 1.0126 0.2195 0.033 Uiso calc U . R 1 . .
C C47 0.38348(16) 0.62734(16) 0.01743(14) 0.0173(4) Uani d . . . 1 . .
C C48 0.41852(18) 0.51458(17) 0.07692(14) 0.0205(5) Uani d . . . 1 . .
H H48A 0.4925 0.5452 0.1112 0.025 Uiso calc U . R 1 . .
H H48B 0.3929 0.4374 0.0627 0.025 Uiso calc U . R 1 . .
C C49 0.35303(16) 0.56575(15) 0.12748(14) 0.0175(4) Uani d . . . 1 . .
C C50 0.39580(18) 0.60023(17) 0.22637(14) 0.0214(5) Uani d . . . 1 . .
H H50A 0.3915 0.538 0.2415 0.032 Uiso calc U . R 1 . .
H H50B 0.3549 0.6375 0.2573 0.032 Uiso calc U . R 1 . .
H H50C 0.4687 0.6474 0.2442 0.032 Uiso calc U . R 1 . .
C C51 0.23950(17) 0.48968(16) 0.09522(16) 0.0231(5) Uani d . . . 1 . .
H H51A 0.2157 0.4666 0.0308 0.035 Uiso calc U . R 1 . .
H H51B 0.1957 0.5257 0.1227 0.035 Uiso calc U . R 1 . .
H H51C 0.2345 0.4281 0.1115 0.035 Uiso calc U . R 1 . .
C C52 0.26874(18) 0.60875(18) -0.13232(15) 0.0268(5) Uani d . . . 1 . .
H H52A 0.2692 0.5375 -0.1607 0.04 Uiso calc U . R 1 . .
H H52B 0.2623 0.6411 -0.1765 0.04 Uiso calc U . R 1 . .
H H52C 0.2096 0.6046 -0.1061 0.04 Uiso calc U . R 1 . .
C C53 0.48155(18) 0.69749(16) -0.09036(15) 0.0207(5) Uani d . . . 1 . .
C C54 0.4791(2) 0.64839(18) -0.17876(16) 0.0267(5) Uani d . . . 1 . .
H H54 0.4141 0.6029 -0.2199 0.032 Uiso calc U . R 1 . .
C C55 0.5689(2) 0.6641(2) -0.20816(17) 0.0318(6) Uani d . . . 1 . .
H H55 0.5645 0.6298 -0.2687 0.038 Uiso calc U . R 1 . .
C C56 0.6642(2) 0.72935(19) -0.14991(18) 0.0341(6) Uani d . . . 1 . .
H H56 0.7256 0.7401 -0.17 0.041 Uiso calc U . R 1 . .
C C57 0.6698(2) 0.77918(18) -0.06174(18) 0.0328(6) Uani d . . . 1 . .
H H57 0.7352 0.8244 -0.021 0.039 Uiso calc U . R 1 . .
C C58 0.57948(18) 0.76287(17) -0.03309(16) 0.0263(5) Uani d . . . 1 . .
H H58 0.5845 0.7974 0.0275 0.032 Uiso calc U . R 1 . .
C C59 -0.0116(3) 0.8399(3) 0.9324(3) 0.0768(12) Uani d . . . 1 . .
H H59A 0.0216 0.8641 0.9957 0.115 Uiso calc U . R 1 . .
H H59B -0.0491 0.7634 0.9092 0.115 Uiso calc U . R 1 . .
H H59C -0.0607 0.8756 0.9236 0.115 Uiso calc U . R 1 . .
C C60 0.0695(2) 0.8649(3) 0.8850(2) 0.0501(8) Uani d . . . 1 . .
C C61 0.1011(3) 0.7848(3) 0.8362(2) 0.0556(9) Uani d . . . 1 . .
H H61 0.0704 0.7146 0.8333 0.067 Uiso calc U . R 1 . .
C C62 0.1754(3) 0.8073(3) 0.7932(2) 0.0650(11) Uani d . . . 1 . .
H H62 0.1974 0.7527 0.7617 0.078 Uiso calc U . R 1 . .
C C63 0.2199(3) 0.9087(3) 0.7944(2) 0.0606(10) Uani d . . . 1 . .
H H63 0.2709 0.923 0.7631 0.073 Uiso calc U . R 1 . .
C C64 0.1901(3) 0.9868(3) 0.8406(2) 0.0615(10) Uani d . . . 1 . .
H H64 0.2198 1.0564 0.8417 0.074 Uiso calc U . R 1 . .
C C65 0.1145(2) 0.9642(3) 0.8871(2) 0.0520(8) Uani d . . . 1 . .
H H65 0.0948 1.0195 0.9206 0.062 Uiso calc U . R 1 . .
N N1 0.71897(12) 0.71005(12) 0.53665(11) 0.0144(4) Uani d . . . 1 . .
N N2 0.90264(12) 0.71040(12) 0.53132(11) 0.0140(3) Uani d . . . 1 . .
N N3 0.35710(13) 0.82691(12) 0.07580(11) 0.0145(4) Uani d . . . 1 . .
N N4 0.36255(13) 0.65535(13) 0.09359(11) 0.0155(4) Uani d . . . 1 . .
O O1 0.60527(11) 0.58909(11) 0.56651(11) 0.0213(3) Uani d . . . 1 . .
O O2 0.96521(11) 0.59866(11) 0.56936(10) 0.0194(3) Uani d . . . 1 . .
O O3 0.38265(12) 0.86247(11) -0.04286(10) 0.0206(3) Uani d . . . 1 . .
O O4 0.40568(12) 0.53833(11) -0.00320(10) 0.0216(3) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.608(3) ?
B1 N2 . 1.609(3) ?
B1 C1 . 1.624(3) ?
B1 C7 . 1.624(3) ?
B2 C13 . 1.602(3) ?
B2 C25 . 1.602(3) ?
B2 C18 . 1.623(3) ?
B2 C19 . 1.628(3) ?
B3 N4 . 1.606(3) ?
B3 N3 . 1.608(3) ?
B3 C36 . 1.619(3) ?
B3 C30 . 1.623(3) ?
B4 C42 . 1.600(3) ?
B4 C47 . 1.601(3) ?
B4 C53 . 1.623(3) ?
B4 C52 . 1.636(3) ?
C1 C2 . 1.400(3) ?
C1 C6 . 1.402(3) ?
C2 C3 . 1.387(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.388(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.400(3) ?
C7 C8 . 1.406(3) ?
C8 C9 . 1.393(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.375(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.384(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 N1 . 1.296(3) ?
C13 O1 . 1.343(2) ?
C14 O1 . 1.461(2) ?
C14 C15 . 1.521(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.513(3) ?
C15 N1 . 1.527(2) ?
C15 C17 . 1.530(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.398(3) ?
C19 C24 . 1.399(3) ?
C20 C21 . 1.388(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.382(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(3) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 N2 . 1.298(3) ?
C25 O2 . 1.337(2) ?
C26 O2 . 1.454(2) ?
C26 C27 . 1.530(3) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 N2 . 1.519(2) ?
C27 C28 . 1.522(3) ?
C27 C29 . 1.522(3) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.399(3) ?
C30 C35 . 1.400(3) ?
C31 C32 . 1.393(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.377(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.378(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.388(3) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 C37 . 1.400(3) ?
C36 C41 . 1.403(3) ?
C37 C38 . 1.389(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.380(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.388(3) ?
C39 H39 . 0.95 ?
C40 C41 . 1.387(3) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
C42 N3 . 1.300(3) ?
C42 O3 . 1.341(2) ?
C43 O3 . 1.453(2) ?
C43 C44 . 1.529(3) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.518(3) ?
C44 N3 . 1.525(2) ?
C44 C46 . 1.532(3) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 N4 . 1.300(3) ?
C47 O4 . 1.345(2) ?
C48 O4 . 1.459(2) ?
C48 C49 . 1.514(3) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.516(3) ?
C49 N4 . 1.523(2) ?
C49 C51 . 1.534(3) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 C58 . 1.396(3) ?
C53 C54 . 1.399(3) ?
C54 C55 . 1.389(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.377(4) ?
C55 H55 . 0.95 ?
C56 C57 . 1.386(4) ?
C56 H56 . 0.95 ?
C57 C58 . 1.390(3) ?
C57 H57 . 0.95 ?
C58 H58 . 0.95 ?
C59 C60 . 1.489(5) ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 C65 . 1.359(5) ?
C60 C61 . 1.404(4) ?
C61 C62 . 1.358(5) ?
C61 H61 . 0.95 ?
C62 C63 . 1.390(5) ?
C62 H62 . 0.95 ?
C63 C64 . 1.352(5) ?
C63 H63 . 0.95 ?
C64 C65 . 1.414(5) ?
C64 H64 . 0.95 ?
C65 H65 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 . . 105.76(15) ?
N1 B1 C1 . . 109.46(16) ?
N2 B1 C1 . . 108.45(16) ?
N1 B1 C7 . . 104.93(16) ?
N2 B1 C7 . . 110.14(17) ?
C1 B1 C7 . . 117.46(17) ?
C13 B2 C25 . . 104.35(16) ?
C13 B2 C18 . . 108.92(18) ?
C25 B2 C18 . . 109.75(18) ?
C13 B2 C19 . . 109.97(18) ?
C25 B2 C19 . . 108.39(17) ?
C18 B2 C19 . . 114.94(17) ?
N4 B3 N3 . . 106.13(16) ?
N4 B3 C36 . . 109.06(16) ?
N3 B3 C36 . . 106.31(16) ?
N4 B3 C30 . . 106.68(16) ?
N3 B3 C30 . . 110.16(17) ?
C36 B3 C30 . . 117.93(17) ?
C42 B4 C47 . . 104.08(17) ?
C42 B4 C53 . . 109.52(17) ?
C47 B4 C53 . . 110.94(18) ?
C42 B4 C52 . . 109.32(18) ?
C47 B4 C52 . . 108.04(18) ?
C53 B4 C52 . . 114.43(18) ?
C2 C1 C6 . . 115.6(2) ?
C2 C1 B1 . . 123.53(19) ?
C6 C1 B1 . . 120.71(18) ?
C3 C2 C1 . . 122.6(2) ?
C3 C2 H2 . . 118.7 ?
C1 C2 H2 . . 118.7 ?
C2 C3 C4 . . 120.1(2) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 118.9(2) ?
C5 C4 H4 . . 120.6 ?
C3 C4 H4 . . 120.6 ?
C4 C5 C6 . . 120.4(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 122.4(2) ?
C5 C6 H6 . . 118.8 ?
C1 C6 H6 . . 118.8 ?
C12 C7 C8 . . 115.89(19) ?
C12 C7 B1 . . 119.93(18) ?
C8 C7 B1 . . 123.23(19) ?
C9 C8 C7 . . 122.0(2) ?
C9 C8 H8 . . 119.0 ?
C7 C8 H8 . . 119.0 ?
C10 C9 C8 . . 120.3(2) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 119.3(2) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C10 C11 C12 . . 120.3(2) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C7 . . 122.2(2) ?
C11 C12 H12 . . 118.9 ?
C7 C12 H12 . . 118.9 ?
N1 C13 O1 . . 113.92(18) ?
N1 C13 B2 . . 128.36(18) ?
O1 C13 B2 . . 117.59(17) ?
O1 C14 C15 . . 103.22(16) ?
O1 C14 H14A . . 111.1 ?
C15 C14 H14A . . 111.1 ?
O1 C14 H14B . . 111.1 ?
C15 C14 H14B . . 111.1 ?
H14A C14 H14B . . 109.1 ?
C16 C15 C14 . . 111.59(18) ?
C16 C15 N1 . . 114.90(17) ?
C14 C15 N1 . . 98.73(15) ?
C16 C15 C17 . . 111.40(17) ?
C14 C15 C17 . . 109.62(18) ?
N1 C15 C17 . . 109.89(17) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
B2 C18 H18A . . 109.5 ?
B2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
B2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C24 . . 116.20(19) ?
C20 C19 B2 . . 122.5(2) ?
C24 C19 B2 . . 121.33(18) ?
C21 C20 C19 . . 121.9(2) ?
C21 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C22 C21 C20 . . 120.6(2) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 119.2(2) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
C22 C23 C24 . . 119.8(2) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C23 C24 C19 . . 122.4(2) ?
C23 C24 H24 . . 118.8 ?
C19 C24 H24 . . 118.8 ?
N2 C25 O2 . . 114.79(18) ?
N2 C25 B2 . . 128.49(18) ?
O2 C25 B2 . . 116.72(17) ?
O2 C26 C27 . . 104.35(15) ?
O2 C26 H26A . . 110.9 ?
C27 C26 H26A . . 110.9 ?
O2 C26 H26B . . 110.9 ?
C27 C26 H26B . . 110.9 ?
H26A C26 H26B . . 108.9 ?
N2 C27 C28 . . 113.14(16) ?
N2 C27 C29 . . 110.35(17) ?
C28 C27 C29 . . 112.51(18) ?
N2 C27 C26 . . 99.72(15) ?
C28 C27 C26 . . 110.67(17) ?
C29 C27 C26 . . 109.71(17) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 C35 . . 115.7(2) ?
C31 C30 B3 . . 123.22(19) ?
C35 C30 B3 . . 120.54(19) ?
C32 C31 C30 . . 122.1(2) ?
C32 C31 H31 . . 118.9 ?
C30 C31 H31 . . 118.9 ?
C33 C32 C31 . . 120.3(2) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C32 C33 C34 . . 119.2(2) ?
C32 C33 H33 . . 120.4 ?
C34 C33 H33 . . 120.4 ?
C33 C34 C35 . . 120.2(2) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C34 C35 C30 . . 122.4(2) ?
C34 C35 H35 . . 118.8 ?
C30 C35 H35 . . 118.8 ?
C37 C36 C41 . . 116.3(2) ?
C37 C36 B3 . . 123.50(19) ?
C41 C36 B3 . . 119.85(19) ?
C38 C37 C36 . . 121.9(2) ?
C38 C37 H37 . . 119.1 ?
C36 C37 H37 . . 119.1 ?
C39 C38 C37 . . 120.0(2) ?
C39 C38 H38 . . 120.0 ?
C37 C38 H38 . . 120.0 ?
C38 C39 C40 . . 120.1(2) ?
C38 C39 H39 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C41 C40 C39 . . 119.2(2) ?
C41 C40 H40 . . 120.4 ?
C39 C40 H40 . . 120.4 ?
C40 C41 C36 . . 122.5(2) ?
C40 C41 H41 . . 118.8 ?
C36 C41 H41 . . 118.8 ?
N3 C42 O3 . . 114.33(18) ?
N3 C42 B4 . . 128.36(18) ?
O3 C42 B4 . . 117.31(18) ?
O3 C43 C44 . . 104.97(16) ?
O3 C43 H43A . . 110.8 ?
C44 C43 H43A . . 110.8 ?
O3 C43 H43B . . 110.8 ?
C44 C43 H43B . . 110.8 ?
H43A C43 H43B . . 108.8 ?
C45 C44 N3 . . 113.21(16) ?
C45 C44 C43 . . 111.17(17) ?
N3 C44 C43 . . 99.30(15) ?
C45 C44 C46 . . 111.58(18) ?
N3 C44 C46 . . 111.16(16) ?
C43 C44 C46 . . 109.79(17) ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
N4 C47 O4 . . 113.84(18) ?
N4 C47 B4 . . 127.98(18) ?
O4 C47 B4 . . 118.01(18) ?
O4 C48 C49 . . 103.54(16) ?
O4 C48 H48A . . 111.1 ?
C49 C48 H48A . . 111.1 ?
O4 C48 H48B . . 111.1 ?
C49 C48 H48B . . 111.1 ?
H48A C48 H48B . . 109.0 ?
C48 C49 C50 . . 111.44(18) ?
C48 C49 N4 . . 98.83(15) ?
C50 C49 N4 . . 115.11(16) ?
C48 C49 C51 . . 109.44(17) ?
C50 C49 C51 . . 111.88(17) ?
N4 C49 C51 . . 109.35(17) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C49 C51 H51A . . 109.5 ?
C49 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C49 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
B4 C52 H52A . . 109.5 ?
B4 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
B4 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C58 C53 C54 . . 116.2(2) ?
C58 C53 B4 . . 121.1(2) ?
C54 C53 B4 . . 122.7(2) ?
C55 C54 C53 . . 122.0(2) ?
C55 C54 H54 . . 119.0 ?
C53 C54 H54 . . 119.0 ?
C56 C55 C54 . . 120.2(2) ?
C56 C55 H55 . . 119.9 ?
C54 C55 H55 . . 119.9 ?
C55 C56 C57 . . 119.4(2) ?
C55 C56 H56 . . 120.3 ?
C57 C56 H56 . . 120.3 ?
C56 C57 C58 . . 119.8(2) ?
C56 C57 H57 . . 120.1 ?
C58 C57 H57 . . 120.1 ?
C57 C58 C53 . . 122.3(2) ?
C57 C58 H58 . . 118.9 ?
C53 C58 H58 . . 118.9 ?
C60 C59 H59A . . 109.5 ?
C60 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C60 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C65 C60 C61 . . 118.3(3) ?
C65 C60 C59 . . 121.7(3) ?
C61 C60 C59 . . 120.0(3) ?
C62 C61 C60 . . 120.3(4) ?
C62 C61 H61 . . 119.9 ?
C60 C61 H61 . . 119.9 ?
C61 C62 C63 . . 121.2(3) ?
C61 C62 H62 . . 119.4 ?
C63 C62 H62 . . 119.4 ?
C64 C63 C62 . . 119.5(4) ?
C64 C63 H63 . . 120.3 ?
C62 C63 H63 . . 120.3 ?
C63 C64 C65 . . 119.5(4) ?
C63 C64 H64 . . 120.2 ?
C65 C64 H64 . . 120.2 ?
C60 C65 C64 . . 121.3(3) ?
C60 C65 H65 . . 119.4 ?
C64 C65 H65 . . 119.4 ?
C13 N1 C15 . . 108.15(16) ?
C13 N1 B1 . . 126.30(17) ?
C15 N1 B1 . . 125.20(15) ?
C25 N2 C27 . . 108.59(16) ?
C25 N2 B1 . . 126.18(16) ?
C27 N2 B1 . . 125.15(15) ?
C42 N3 C44 . . 109.19(16) ?
C42 N3 B3 . . 125.47(16) ?
C44 N3 B3 . . 125.31(16) ?
C47 N4 C49 . . 108.04(16) ?
C47 N4 B3 . . 125.70(17) ?
C49 N4 B3 . . 125.90(16) ?
C13 O1 C14 . . 106.74(15) ?
C25 O2 C26 . . 107.26(15) ?
C42 O3 C43 . . 107.18(16) ?
C47 O4 C48 . . 106.46(15) ?

